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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 68ga-neobomb1, Ct627lwc6j, 1589488-43-6, Unii-ct627lwc6j

Molecular Formula

C₇₇H₁₀₇GaN₁₈O₁₈

Molecular Weight

1642.5 g/mol

InChI Key

UWISIFIKEPIDCZ-VZJFFOHOSA-K

FDA UNII

CT627LWC6J

1 2D Structure

Neobomb1 Ga-68

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

gallium;2-[4-[2-[[4-[[2-[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(2,6-dimethylheptan-4-ylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2.1.2 InChI

InChI=1S/C77H110N18O18.Ga/c1-47(2)31-55(32-48(3)4)86-75(110)62(35-56-38-79-46-83-56)87-64(97)39-82-77(112)71(49(5)6)91-72(107)50(7)84-74(109)61(34-53-37-80-58-16-12-11-15-57(53)58)90-73(108)59(21-22-63(78)96)89-76(111)60(33-51-13-9-8-10-14-51)88-67(100)45-113-44-66(99)85-54-19-17-52(18-20-54)36-81-65(98)40-92-23-25-93(41-68(101)102)27-29-95(43-70(105)106)30-28-94(26-24-92)42-69(103)104;/h8-20,37-38,46-50,55,59-62,71,80H,21-36,39-45H2,1-7H3,(H2,78,96)(H,79,83)(H,81,98)(H,82,112)(H,84,109)(H,85,99)(H,86,110)(H,87,97)(H,88,100)(H,89,111)(H,90,108)(H,91,107)(H,101,102)(H,103,104)(H,105,106);/q;+3/p-3/t50-,59-,60+,61-,62-,71-;/m0./s1

2.1.3 InChI Key

UWISIFIKEPIDCZ-VZJFFOHOSA-K

2.1.4 Canonical SMILES

CC(C)CC(CC(C)C)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)COCC(=O)NC5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ga+3]

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)NC(CC(C)C)CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)COCC(=O)NC5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ga+3]

2.2 Other Identifiers

2.2.1 UNII

CT627LWC6J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 68ga-neobomb1

2. Ct627lwc6j

3. 1589488-43-6

4. Unii-ct627lwc6j

2.4 Create Date

2019-02-05

3 Chemical and Physical Properties

Molecular Formula	C₇₇H₁₀₇GaN₁₈O₁₈
Molecular Weight	1642.5 g/mol
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	41
Exact Mass	1640.72665 g/mol
Monoisotopic Mass	1640.72665 g/mol
Topological Polar Surface Area	521 Å²
Heavy Atom Count	114
Formal Charge	0
Complexity	3060
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2