Duocarmazine

Synopsis, Chemistry

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Also known as: Duocarmazine, 1345681-58-4, Syd980, Duocarmazine [usan], Dy9hdn3i6s, Duocarmazine (usan)

Molecular Formula

C₆₅H₇₅ClN₁₂O₁₇

Molecular Weight

1331.8 g/mol

InChI Key

RFQYSAASDBNNDZ-UCGHAGIGSA-N

FDA UNII

DY9HDN3I6S

1 2D Structure

Duocarmazine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

2.1.2 InChI

InChI=1S/C65H75ClN12O17/c1-39(2)57(73-63(88)93-32-31-92-29-26-77-53(81)20-21-54(77)82)60(85)72-48(9-6-22-68-62(67)87)59(84)69-44-14-10-41(11-15-44)38-94-64(89)74(4)23-24-75(25-28-91-30-27-79)65(90)95-51-33-50-56(55-40(3)7-5-8-47(51)55)43(34-66)35-78(50)61(86)49-37-76-36-45(16-19-52(76)71-49)70-58(83)42-12-17-46(80)18-13-42/h5,7-8,10-21,33,36-37,39,43,48,57,79-80H,6,9,22-32,34-35,38H2,1-4H3,(H,69,84)(H,70,83)(H,72,85)(H,73,88)(H3,67,68,87)/t43-,48+,57+/m1/s1

2.1.3 InChI Key

RFQYSAASDBNNDZ-UCGHAGIGSA-N

2.1.4 Canonical SMILES

CC1=C2C(=CC=C1)C(=CC3=C2C(CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCO

2.1.5 Isomeric SMILES

CC1=C2C(=CC=C1)C(=CC3=C2[C@@H](CN3C(=O)C4=CN5C=C(C=CC5=N4)NC(=O)C6=CC=C(C=C6)O)CCl)OC(=O)N(CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCCOCCN8C(=O)C=CC8=O)CCOCCO

2.2 Other Identifiers

2.2.1 UNII

DY9HDN3I6S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Duocarmazine

2. 1345681-58-4

3. Syd980

4. Duocarmazine [usan]

5. Dy9hdn3i6s

6. Duocarmazine (usan)

7. [(1s)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2s)-5-(carbamoylamino)-2-[[(2s)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-n-[2-(2-hydroxyethoxy)ethyl]carbamate

8. Unii-dy9hdn3i6s

9. Chembl4298143

10. Schembl12286766

11. Ex-a6324

12. Hy-128957

13. Cs-0102852

14. D11511

15. L-ornithinamide, N-((2-(2-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)ethoxy)ethoxy)carbonyl)-l-valyl-n5-(aminocarbonyl)-n-(4-(7-((((1s)-1-(chloromethyl)-2,3-dihydro-3-((6-((4-hydroxybenzoyl)amino)imidazo(1,2-a)pyridin-2-yl)carbonyl)-9-methyl-1h-benz(e)indol-5

16. L-ornithinamide, N-((2-(2-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)ethoxy)ethoxy)carbonyl)-l-valyl-n5-(aminocarbonyl)-n-(4-(7-((((1s)-1-(chloromethyl)-2,3-dihydro-3-((6-((4-hydroxybenzoyl)amino)imidazo(1,2-a)pyridin-2-yl)carbonyl)-9-methyl-1h-benz(e)indol-5-yl)oxy)carbonyl)-12-hydroxy-4-methyl-3-oxo-2,10-dioxa-4,7-diazadodec-1-yl)phenyl)-

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₆₅H₇₅ClN₁₂O₁₇
Molecular Weight	1331.8 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	34
Exact Mass	1330.5061667 g/mol
Monoisotopic Mass	1330.5061667 g/mol
Topological Polar Surface Area	374 Å²
Heavy Atom Count	95
Formal Charge	0
Complexity	2630
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1