(3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid

C34H46N10O10S2 — CID 177455801

About (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid

(3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid (PubChem CID 177455801) has the molecular formula C34H46N10O10S2 and a molecular weight of 818.94 g/mol. Its IUPAC name is (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid
• PubChem CID: 177455801
• Molecular Formula: C34H46N10O10S2
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.28
• IUPAC Name: (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid
• SMILES: NC(N)=NCCCC1NC(=O)CCSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C34H46N10O10S2/c35-34(36)37-10-3-7-21-29(49)39-16-27(46)41-22(14-28(47)48)30(50)42-23(13-18-15-38-20-6-2-1-5-19(18)20)32(52)44-11-4-8-25(44)31(51)43-24(33(53)54)17-56-55-12-9-26(45)40-21/h1-2,5-6,15,21-25,38H,3-4,7-14,16-17H2,(H,39,49)(H,40,45)(H,41,46)(H,42,50)(H,43,51)(H,47,48)(H,53,54)(H4,35,36,37)/t21?,22-,23-,24-,25-/m0/s1
• InChIKey: KEPMZPODKVXHOH-KXAKBKSTSA-N
• XLogP: -1.85
• TPSA: 320.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid?

The IUPAC name of (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid (CID 177455801) is (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid.

What is the SMILES notation for (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid?

The canonical SMILES for (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid is NC(N)=NCCCC1NC(=O)CCSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid?

The InChIKey is KEPMZPODKVXHOH-KXAKBKSTSA-N. The full InChI is InChI=1S/C34H46N10O10S2/c35-34(36)37-10-3-7-21-29(49)39-16-27(46)41-22(14-28(47)48)30(50)42-23(13-18-15-38-20-6-2-1-5-19(18)20)32(52)44-11-4-8-25(44)31(51)43-24(33(53)54)17-56-55-12-9-26(45)40-21/h1-2,5-6,15,21-25,38H,3-4,7-14,16-17H2,(H,39,49)(H,40,45)(H,41,46)(H,42,50)(H,43,51)(H,47,48)(H,53,54)(H4,35,36,37)/t21?,22-,23-,24-,25-/m0/s1.

What are the key properties of (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid?

(3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid has a molecular weight of 818.94 g/mol, XLogP of -1.85, 9 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,20R,23S)-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxylic acid is sourced from PubChem (CID 177455801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).