4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium

C38H56N9O10S2+ — CID 154592497

About 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium

4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium (PubChem CID 154592497) has the molecular formula C38H56N9O10S2+ and a molecular weight of 863.05 g/mol. Its IUPAC name is 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium
• PubChem CID: 154592497
• Molecular Formula: C38H56N9O10S2+
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.36
• IUPAC Name: 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium
• SMILES: C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(CCCC[N+](C)(C)C)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CC(OCc3c[nH]c4ccccc34)CN2C1=O
• InChI: InChI=1S/C38H55N9O10S2/c1-22-38(56)46-19-24(57-20-23-17-40-26-10-6-5-9-25(23)26)15-30(46)37(55)45-29(34(39)52)21-59-58-14-12-31(48)43-27(11-7-8-13-47(2,3)4)35(53)41-18-32(49)44-28(16-33(50)51)36(54)42-22/h5-6,9-10,17,22,24,27-30,40H,7-8,11-16,18-21H2,1-4H3,(H7-,39,41,42,43,44,45,48,49,50,51,52,53,54,55)/p+1/t22-,24?,27?,28-,29-,30-/m0/s1
• InChIKey: GOAVDIOQAPSYNC-BOELMIGDSA-O
• XLogP: -0.65
• TPSA: 271.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	8
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium?

The IUPAC name of 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium (CID 154592497) is 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium.

What is the SMILES notation for 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium?

The canonical SMILES for 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium is C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(CCCC[N+](C)(C)C)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CC(OCc3c[nH]c4ccccc34)CN2C1=O.

What is the InChIKey of 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium?

The InChIKey is GOAVDIOQAPSYNC-BOELMIGDSA-O. The full InChI is InChI=1S/C38H55N9O10S2/c1-22-38(56)46-19-24(57-20-23-17-40-26-10-6-5-9-25(23)26)15-30(46)37(55)45-29(34(39)52)21-59-58-14-12-31(48)43-27(11-7-8-13-47(2,3)4)35(53)41-18-32(49)44-28(16-33(50)51)36(54)42-22/h5-6,9-10,17,22,24,27-30,40H,7-8,11-16,18-21H2,1-4H3,(H7-,39,41,42,43,44,45,48,49,50,51,52,53,54,55)/p+1/t22-,24?,27?,28-,29-,30-/m0/s1.

What are the key properties of 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium?

4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium has a molecular weight of 863.05 g/mol, XLogP of -0.65, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,6S,20R,23S)-20-carbamoyl-6-(carboxymethyl)-25-(1H-indol-3-ylmethoxy)-3-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-12-yl]butyl-trimethylazanium is sourced from PubChem (CID 154592497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).