(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide

C38H69N15O8S3 — CID 70691101

About (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide

(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide (PubChem CID 70691101) has the molecular formula C38H69N15O8S3 and a molecular weight of 960.27 g/mol. Its IUPAC name is (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
• PubChem CID: 70691101
• Molecular Formula: C38H69N15O8S3
• Molecular Weight: 960.27 g/mol
• Exact Mass: 959.46
• IUPAC Name: (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
• SMILES: CSCC[C@@H]1NC(=O)[C@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C38H69N15O8S3/c1-21(2)16-27-34(59)50-25(10-6-13-45-38(42)43)32(57)47-18-30(55)49-28(31(39)56)19-63-64-20-29(48-22(3)54)35(60)51-26(11-15-62-4)36(61)53-14-7-8-23(53)17-46-24(33(58)52-27)9-5-12-44-37(40)41/h21,23-29,46H,5-20H2,1-4H3,(H2,39,56)(H,47,57)(H,48,54)(H,49,55)(H,50,59)(H,51,60)(H,52,58)(H4,40,41,44)(H4,42,43,45)/t23-,24-,25-,26-,27-,28-,29+/m0/s1
• InChIKey: YYNQSBKGMDJJBW-VJSPYQHWSA-N
• XLogP: -3.72
• TPSA: 378.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.27
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?

The IUPAC name of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide (CID 70691101) is (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide.

What is the SMILES notation for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?

The canonical SMILES for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide is CSCC[C@@H]1NC(=O)[C@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?

The InChIKey is YYNQSBKGMDJJBW-VJSPYQHWSA-N. The full InChI is InChI=1S/C38H69N15O8S3/c1-21(2)16-27-34(59)50-25(10-6-13-45-38(42)43)32(57)47-18-30(55)49-28(31(39)56)19-63-64-20-29(48-22(3)54)35(60)51-26(11-15-62-4)36(61)53-14-7-8-23(53)17-46-24(33(58)52-27)9-5-12-44-37(40)41/h21,23-29,46H,5-20H2,1-4H3,(H2,39,56)(H,47,57)(H,48,54)(H,49,55)(H,50,59)(H,51,60)(H,52,58)(H4,40,41,44)(H4,42,43,45)/t23-,24-,25-,26-,27-,28-,29+/m0/s1.

What are the key properties of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?

(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide has a molecular weight of 960.27 g/mol, XLogP of -3.72, 15 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide is sourced from PubChem (CID 70691101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).