2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

C37H52N10O9S2 — CID 59114012

About 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid

2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (PubChem CID 59114012) has the molecular formula C37H52N10O9S2 and a molecular weight of 845.02 g/mol. Its IUPAC name is 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• PubChem CID: 59114012
• Molecular Formula: C37H52N10O9S2
• Molecular Weight: 845.02 g/mol
• Exact Mass: 844.34
• IUPAC Name: 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid
• SMILES: CC1CCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)CC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)CCSSCC(C(N)=O)NC(=O)[C@H]12
• InChI: InChI=1S/C37H52N10O9S2/c1-20-9-12-47-32(20)35(55)46-27(33(38)53)19-58-57-13-10-29(49)44-25(8-4-5-11-41-37(39)40)34(54)43-18-30(50)45-26(16-31(51)52)28(48)15-21(36(47)56)14-22-17-42-24-7-3-2-6-23(22)24/h2-3,6-7,17,20-21,25-27,32,42H,4-5,8-16,18-19H2,1H3,(H2,38,53)(H,43,54)(H,44,49)(H,45,50)(H,46,55)(H,51,52)(H4,39,40,41)/t20?,21-,25+,26+,27?,32+/m1/s1
• InChIKey: LSMAQEDESIQZPA-SAQXISHMSA-N
• XLogP: -0.72
• TPSA: 314.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	9
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 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The IUPAC name of 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid (CID 59114012) is 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is CC1CCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)CC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)CCSSCC(C(N)=O)NC(=O)[C@H]12.

What is the InChIKey of 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

The InChIKey is LSMAQEDESIQZPA-SAQXISHMSA-N. The full InChI is InChI=1S/C37H52N10O9S2/c1-20-9-12-47-32(20)35(55)46-27(33(38)53)19-58-57-13-10-29(49)44-25(8-4-5-11-41-37(39)40)34(54)43-18-30(50)45-26(16-31(51)52)28(48)15-21(36(47)56)14-22-17-42-24-7-3-2-6-23(22)24/h2-3,6-7,17,20-21,25-27,32,42H,4-5,8-16,18-19H2,1H3,(H2,38,53)(H,43,54)(H,44,49)(H,45,50)(H,46,55)(H,51,52)(H4,39,40,41)/t20?,21-,25+,26+,27?,32+/m1/s1.

What are the key properties of 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid?

2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid has a molecular weight of 845.02 g/mol, XLogP of -0.72, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,12S,23S)-20-carbamoyl-12-[4-(diaminomethylideneamino)butyl]-3-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,7,10,13,21-pentazabicyclo[21.3.0]hexacosan-6-yl]acetic acid is sourced from PubChem (CID 59114012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).