(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione

C38H48ClN7O3S — CID 129079497

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (PubChem CID 129079497) has the molecular formula C38H48ClN7O3S and a molecular weight of 718.37 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione.

Molecular Properties

• Compound Name: (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
• PubChem CID: 129079497
• Molecular Formula: C38H48ClN7O3S
• Molecular Weight: 718.37 g/mol
• Exact Mass: 717.32
• IUPAC Name: (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
• SMILES: CCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C38H48ClN7O3S/c1-2-46-33(21-26-23-42-30-12-5-4-11-29(26)30)37(48)44-24-27-20-28(39)16-17-35(27)50-34-15-6-3-10-25(34)22-43-31(14-9-19-41)36(47)45-32(38(46)49)13-7-8-18-40/h3-6,10-12,15-17,20,23,31-33,42-43H,2,7-9,13-14,18-19,21-22,24,40-41H2,1H3,(H,44,48)(H,45,47)/t31-,32-,33-/m0/s1
• InChIKey: FDPCRNWDRKPAPN-ZDCRTTOTSA-N
• XLogP: 4.87
• TPSA: 158.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.37
LogP ≤ 5	4.87
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)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?

The IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (CID 129079497) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione.

What is the SMILES notation for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?

The canonical SMILES for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is CCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccc(Cl)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?

The InChIKey is FDPCRNWDRKPAPN-ZDCRTTOTSA-N. The full InChI is InChI=1S/C38H48ClN7O3S/c1-2-46-33(21-26-23-42-30-12-5-4-11-29(26)30)37(48)44-24-27-20-28(39)16-17-35(27)50-34-15-6-3-10-25(34)22-43-31(14-9-19-41)36(47)45-32(38(46)49)13-7-8-18-40/h3-6,10-12,15-17,20,23,31-33,42-43H,2,7-9,13-14,18-19,21-22,24,40-41H2,1H3,(H,44,48)(H,45,47)/t31-,32-,33-/m0/s1.

What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione has a molecular weight of 718.37 g/mol, XLogP of 4.87, 10 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)-6-chloro-13-ethyl-12-(1H-indol-3-ylmethyl)-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 129079497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).