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CHEMISTRY
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DEVELOPMENTS

9 Drugs in Development

9 Drugs in Development

Synopsis

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Chemistry

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Also known as: Unii-xna75ydv3f, Xna75ydv3f, Schembl18214307, Onl1204, Onl-1204, 2040964-58-5

Molecular Formula

C₇₁H₁₀₀N₁₈O₁₆

Molecular Weight

1461.7 g/mol

InChI Key

MDQMJABKOUZYGG-QZJYLVOGSA-N

1 2D Structure

ONL1204

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]butanediamide

2.1.2 InChI

InChI=1S/C71H100N18O16/c1-10-38(7)59(70(104)81-50(61(74)95)25-41-12-18-46(90)19-13-41)88-67(101)53(27-43-16-22-48(92)23-17-43)84-66(100)55(30-56(73)93)86-69(103)58(37(5)6)87-62(96)40(9)80-57(94)33-77-64(98)51(24-36(3)4)83-65(99)52(26-42-14-20-47(91)21-15-42)85-71(105)60(39(8)11-2)89-68(102)54(29-45-32-76-35-79-45)82-63(97)49(72)28-44-31-75-34-78-44/h12-23,31-32,34-40,49-55,58-60,90-92H,10-11,24-30,33,72H2,1-9H3,(H2,73,93)(H2,74,95)(H,75,78)(H,76,79)(H,77,98)(H,80,94)(H,81,104)(H,82,97)(H,83,99)(H,84,100)(H,85,105)(H,86,103)(H,87,96)(H,88,101)(H,89,102)/t38-,39-,40-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60-/m0/s1

2.1.3 InChI Key

MDQMJABKOUZYGG-QZJYLVOGSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)CC)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC5=CN=CN5)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CN=CN5)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Onl1204

2.2.2 Depositor-Supplied Synonyms

1. Unii-xna75ydv3f

2. Xna75ydv3f

3. Schembl18214307

4. Onl1204

5. Onl-1204

6. 2040964-58-5

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₇₁H₁₀₀N₁₈O₁₆
Molecular Weight	1461.7 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	19
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	42
Exact Mass	1460.75646917 g/mol
Monoisotopic Mass	1460.75646917 g/mol
Topological Polar Surface Area	550 Å²
Heavy Atom Count	105
Formal Charge	0
Complexity	2890
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1