(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione

C37H47N7O3S — CID 129079107

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (PubChem CID 129079107) has the molecular formula C37H47N7O3S and a molecular weight of 669.90 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

Molecular Properties

• Compound Name: (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
• PubChem CID: 129079107
• Molecular Formula: C37H47N7O3S
• Molecular Weight: 669.90 g/mol
• Exact Mass: 669.35
• IUPAC Name: (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
• SMILES: CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccccc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C37H47N7O3S/c1-44-32(21-27-24-40-29-14-5-4-13-28(27)29)36(46)42-23-26-12-3-7-18-34(26)48-33-17-6-2-11-25(33)22-41-30(16-10-20-39)35(45)43-31(37(44)47)15-8-9-19-38/h2-7,11-14,17-18,24,30-32,40-41H,8-10,15-16,19-23,38-39H2,1H3,(H,42,46)(H,43,45)/t30-,31-,32-/m0/s1
• InChIKey: RKGLSQVCCXMREV-CPCREDONSA-N
• XLogP: 3.83
• TPSA: 158.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.90
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (CID 129079107) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

What is the SMILES notation for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The canonical SMILES for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccccc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The InChIKey is RKGLSQVCCXMREV-CPCREDONSA-N. The full InChI is InChI=1S/C37H47N7O3S/c1-44-32(21-27-24-40-29-14-5-4-13-28(27)29)36(46)42-23-26-12-3-7-18-34(26)48-33-17-6-2-11-25(33)22-41-30(16-10-20-39)35(45)43-31(37(44)47)15-8-9-19-38/h2-7,11-14,17-18,24,30-32,40-41H,8-10,15-16,19-23,38-39H2,1H3,(H,42,46)(H,43,45)/t30-,31-,32-/m0/s1.

What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione has a molecular weight of 669.90 g/mol, XLogP of 3.83, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 129079107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).