2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid

C37H53N9O9S2 — CID 59966751

About 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid

2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid (PubChem CID 59966751) has the molecular formula C37H53N9O9S2 and a molecular weight of 832.02 g/mol. Its IUPAC name is 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid
• PubChem CID: 59966751
• Molecular Formula: C37H53N9O9S2
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.34
• IUPAC Name: 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid
• SMILES: CC1(C)SSCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N[C@@H]1C(N)=O
• InChI: InChI=1S/C37H53N9O9S2/c1-37(2)31(32(39)51)45-35(54)27-12-7-15-46(27)36(55)26(17-21-19-40-23-10-4-3-9-22(21)23)44-34(53)25(18-30(49)50)43-29(48)20-41-33(52)24(11-5-6-14-38)42-28(47)13-8-16-56-57-37/h3-4,9-10,19,24-27,31,40H,5-8,11-18,20,38H2,1-2H3,(H2,39,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)/t24-,25-,26-,27?,31+/m0/s1
• InChIKey: IFXBEMOXHXJFSU-PLTYIYPWSA-N
• XLogP: -0.20
• TPSA: 288.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	-0.20
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid (CID 59966751) is 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid is CC1(C)SSCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N[C@@H]1C(N)=O.

What is the InChIKey of 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid?

The InChIKey is IFXBEMOXHXJFSU-PLTYIYPWSA-N. The full InChI is InChI=1S/C37H53N9O9S2/c1-37(2)31(32(39)51)45-35(54)27-12-7-15-46(27)36(55)26(17-21-19-40-23-10-4-3-9-22(21)23)44-34(53)25(18-30(49)50)43-29(48)20-41-33(52)24(11-5-6-14-38)42-28(47)13-8-16-56-57-37/h3-4,9-10,19,24-27,31,40H,5-8,11-18,20,38H2,1-2H3,(H2,39,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)/t24-,25-,26-,27?,31+/m0/s1.

What are the key properties of 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid?

2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid has a molecular weight of 832.02 g/mol, XLogP of -0.20, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,21R)-12-(4-aminobutyl)-21-carbamoyl-3-(1H-indol-3-ylmethyl)-20,20-dimethyl-2,5,8,11,14,23-hexaoxo-18,19-dithia-1,4,7,10,13,22-hexazabicyclo[22.3.0]heptacosan-6-yl]acetic acid is sourced from PubChem (CID 59966751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).