(3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C64H102N20O20S3 — CID 90797153

About (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 90797153) has the molecular formula C64H102N20O20S3 and a molecular weight of 1567.84 g/mol. Its IUPAC name is (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 90797153
• Molecular Formula: C64H102N20O20S3
• Molecular Weight: 1567.84 g/mol
• Exact Mass: 1566.67
• IUPAC Name: (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(N=O)C(C)(C)NCCN(CCNC(=O)CCC(=O)NCCCCC1NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]2CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](CC(=O)O)NC1=O)CCNC(C)(C)C(C)N=O
• InChI: InChI=1S/C64H102N20O20S3/c1-36(82-103)63(3,4)72-22-25-84(26-23-73-64(5,6)37(2)83-104)24-21-68-48(86)18-17-47(85)67-19-11-10-15-40-56(97)78-43(29-52(91)92)59(100)79-44(32-105-35-50(88)74-40)60(101)76-39(16-12-20-69-62(65)66)54(95)70-30-49(87)75-42(28-51(89)90)58(99)81-46-34-107-106-33-45(55(96)71-31-53(93)94)80-57(98)41(77-61(46)102)27-38-13-8-7-9-14-38/h7-9,13-14,36-37,39-46,72-73H,10-12,15-35H2,1-6H3,(H,67,85)(H,68,86)(H,70,95)(H,71,96)(H,74,88)(H,75,87)(H,76,101)(H,77,102)(H,78,97)(H,79,100)(H,80,98)(H,81,99)(H,89,90)(H,91,92)(H,93,94)(H4,65,66,69)/t36?,37?,39-,40?,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: LCFFVTBYZNWYCV-JEVDFNKRSA-N
• XLogP: -4.90
• TPSA: 611.66 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 26
• Rotatable Bonds: 44
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.84
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 90797153) is (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(N=O)C(C)(C)NCCN(CCNC(=O)CCC(=O)NCCCCC1NC(=O)CSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]2CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](CC(=O)O)NC1=O)CCNC(C)(C)C(C)N=O.

What is the InChIKey of (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is LCFFVTBYZNWYCV-JEVDFNKRSA-N. The full InChI is InChI=1S/C64H102N20O20S3/c1-36(82-103)63(3,4)72-22-25-84(26-23-73-64(5,6)37(2)83-104)24-21-68-48(86)18-17-47(85)67-19-11-10-15-40-56(97)78-43(29-52(91)92)59(100)79-44(32-105-35-50(88)74-40)60(101)76-39(16-12-20-69-62(65)66)54(95)70-30-49(87)75-42(28-51(89)90)58(99)81-46-34-107-106-33-45(55(96)71-31-53(93)94)80-57(98)41(77-61(46)102)27-38-13-8-7-9-14-38/h7-9,13-14,36-37,39-46,72-73H,10-12,15-35H2,1-6H3,(H,67,85)(H,68,86)(H,70,95)(H,71,96)(H,74,88)(H,75,87)(H,76,101)(H,77,102)(H,78,97)(H,79,100)(H,80,98)(H,81,99)(H,89,90)(H,91,92)(H,93,94)(H4,65,66,69)/t36?,37?,39-,40?,41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 1567.84 g/mol, XLogP of -4.90, 44 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(4R,7S,10R)-7-benzyl-4-(carboxymethylcarbamoyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundec-10-yl]amino]-3-[[2-[[(2S)-2-[[(3R,6S)-9-[4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]butyl]-6-(carboxymethyl)-5,8,11-trioxo-1-thia-4,7,10-triazacyclododecane-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90797153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).