(12S,15S,18S)-15-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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

C38H47Cl2N7O3S — CID 159246478

About (12S,15S,18S)-15-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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 159246478) has the molecular formula C38H47Cl2N7O3S and a molecular weight of 752.81 g/mol. Its IUPAC name is (12S,15S,18S)-15-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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: 159246478
• Molecular Formula: C38H47Cl2N7O3S
• Molecular Weight: 752.81 g/mol
• Exact Mass: 751.28
• IUPAC Name: (12S,15S,18S)-15-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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: CN1C(=O)[C@H](CCCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccc(Cl)c(Cl)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C38H47Cl2N7O3S/c1-47-32(20-25-22-43-29-12-6-5-11-26(25)29)37(49)45-23-27-34(17-16-28(39)35(27)40)51-33-15-7-4-10-24(33)21-44-30(14-9-19-42)36(48)46-31(38(47)50)13-3-2-8-18-41/h4-7,10-12,15-17,22,30-32,43-44H,2-3,8-9,13-14,18-21,23,41-42H2,1H3,(H,45,49)(H,46,48)/t30-,31-,32-/m0/s1
• InChIKey: KUSZELDOSXISEC-CPCREDONSA-N
• XLogP: 5.53
• TPSA: 158.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.81
LogP ≤ 5	5.53
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-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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 159246478) is (12S,15S,18S)-15-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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 CN1C(=O)[C@H](CCCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2ccc(Cl)c(Cl)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (12S,15S,18S)-15-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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 KUSZELDOSXISEC-CPCREDONSA-N. The full InChI is InChI=1S/C38H47Cl2N7O3S/c1-47-32(20-25-22-43-29-12-6-5-11-26(25)29)37(49)45-23-27-34(17-16-28(39)35(27)40)51-33-15-7-4-10-24(33)21-44-30(14-9-19-42)36(48)46-31(38(47)50)13-3-2-8-18-41/h4-7,10-12,15-17,22,30-32,43-44H,2-3,8-9,13-14,18-21,23,41-42H2,1H3,(H,45,49)(H,46,48)/t30-,31-,32-/m0/s1.

What are the key properties of (12S,15S,18S)-15-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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 752.81 g/mol, XLogP of 5.53, 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-(5-aminopentyl)-18-(3-aminopropyl)-6,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-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 159246478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).