(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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

C41H50ClN9O3S — CID 129079205

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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 129079205) has the molecular formula C41H50ClN9O3S and a molecular weight of 784.43 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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: 129079205
• Molecular Formula: C41H50ClN9O3S
• Molecular Weight: 784.43 g/mol
• Exact Mass: 783.34
• IUPAC Name: (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(Cl)cc(-c3ccn(C)n3)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C41H50ClN9O3S/c1-50-19-16-32(49-50)27-20-29-25-47-40(53)36(22-28-24-45-33-12-5-4-11-30(28)33)51(2)41(54)35(13-7-8-17-43)48-39(52)34(14-9-18-44)46-23-26-10-3-6-15-37(26)55-38(29)31(42)21-27/h3-6,10-12,15-16,19-21,24,34-36,45-46H,7-9,13-14,17-18,22-23,25,43-44H2,1-2H3,(H,47,53)(H,48,52)/t34-,35-,36-/m0/s1
• InChIKey: FUATZSTYHFZVOZ-KVBYWJEESA-N
• XLogP: 4.88
• TPSA: 176.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.43
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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 129079205) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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](CCCCN)NC(=O)[C@H](CCCN)NCc2ccccc2Sc2c(Cl)cc(-c3ccn(C)n3)cc2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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 FUATZSTYHFZVOZ-KVBYWJEESA-N. The full InChI is InChI=1S/C41H50ClN9O3S/c1-50-19-16-32(49-50)27-20-29-25-47-40(53)36(22-28-24-45-33-12-5-4-11-30(28)33)51(2)41(54)35(13-7-8-17-43)48-39(52)34(14-9-18-44)46-23-26-10-3-6-15-37(26)55-38(29)31(42)21-27/h3-6,10-12,15-16,19-21,24,34-36,45-46H,7-9,13-14,17-18,22-23,25,43-44H2,1-2H3,(H,47,53)(H,48,52)/t34-,35-,36-/m0/s1.

What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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 784.43 g/mol, XLogP of 4.88, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-4-chloro-12-(1H-indol-3-ylmethyl)-13-methyl-6-(1-methylpyrazol-3-yl)-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 129079205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).