(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide

C38H66N14O10S3 — CID 70691132

About (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-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-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide (PubChem CID 70691132) has the molecular formula C38H66N14O10S3 and a molecular weight of 975.23 g/mol. Its IUPAC name is (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-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-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
• PubChem CID: 70691132
• Molecular Formula: C38H66N14O10S3
• Molecular Weight: 975.23 g/mol
• Exact Mass: 974.42
• IUPAC Name: (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-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](CCCNC(N)=O)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C38H66N14O10S3/c1-20(2)16-25-33(58)48-22(8-5-12-43-37(40)41)31(56)45-17-29(54)47-26(30(39)55)18-64-65-19-27(46-21(3)53)34(59)50-24(11-15-63-4)36(61)52-14-7-10-28(52)35(60)49-23(32(57)51-25)9-6-13-44-38(42)62/h20,22-28H,5-19H2,1-4H3,(H2,39,55)(H,45,56)(H,46,53)(H,47,54)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H4,40,41,43)(H3,42,44,62)/t22-,23-,24-,25-,26-,27+,28-/m0/s1
• InChIKey: VHJSLPUZEJTEPR-XPAVSRBOSA-N
• XLogP: -3.80
• TPSA: 386.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.23
LogP ≤ 5	-3.80
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-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-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-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide (CID 70691132) is (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-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-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-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-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-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](CCCNC(N)=O)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide?

The InChIKey is VHJSLPUZEJTEPR-XPAVSRBOSA-N. The full InChI is InChI=1S/C38H66N14O10S3/c1-20(2)16-25-33(58)48-22(8-5-12-43-37(40)41)31(56)45-17-29(54)47-26(30(39)55)18-64-65-19-27(46-21(3)53)34(59)50-24(11-15-63-4)36(61)52-14-7-10-28(52)35(60)49-23(32(57)51-25)9-6-13-44-38(42)62/h20,22-28H,5-19H2,1-4H3,(H2,39,55)(H,45,56)(H,46,53)(H,47,54)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H4,40,41,43)(H3,42,44,62)/t22-,23-,24-,25-,26-,27+,28-/m0/s1.

What are the key properties of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-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-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide has a molecular weight of 975.23 g/mol, XLogP of -3.80, 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-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide is sourced from PubChem (CID 70691132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).