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

C37H45Cl2N7O3S — CID 154933892

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

15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (PubChem CID 154933892) has the molecular formula C37H45Cl2N7O3S and a molecular weight of 738.79 g/mol. Its IUPAC name is 15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

Molecular Properties

• Compound Name: 15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
• PubChem CID: 154933892
• Molecular Formula: C37H45Cl2N7O3S
• Molecular Weight: 738.79 g/mol
• Exact Mass: 737.27
• IUPAC Name: 15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione
• SMILES: CN1C(=O)C(CCCCN)NC(=O)C(CCCN)NCc2ccccc2Sc2c(Cl)ccc(Cl)c2CNC(=O)C1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C37H45Cl2N7O3S/c1-46-32(19-24-21-42-29-11-4-3-10-25(24)29)36(48)44-22-26-27(38)15-16-28(39)34(26)50-33-14-5-2-9-23(33)20-43-30(13-8-18-41)35(47)45-31(37(46)49)12-6-7-17-40/h2-5,9-11,14-16,21,30-32,42-43H,6-8,12-13,17-20,22,40-41H2,1H3,(H,44,48)(H,45,47)
• InChIKey: USXYKPVJGSSVER-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 158.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.79
LogP ≤ 5	5.14
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 15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione?

The IUPAC name of 15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione (CID 154933892) is 15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione.

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

The canonical SMILES for 15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is CN1C(=O)C(CCCCN)NC(=O)C(CCCN)NCc2ccccc2Sc2c(Cl)ccc(Cl)c2CNC(=O)C1Cc1c[nH]c2ccccc12.

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

The InChIKey is USXYKPVJGSSVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Cl2N7O3S/c1-46-32(19-24-21-42-29-11-4-3-10-25(24)29)36(48)44-22-26-27(38)15-16-28(39)34(26)50-33-14-5-2-9-23(33)20-43-30(13-8-18-41)35(47)45-31(37(46)49)12-6-7-17-40/h2-5,9-11,14-16,21,30-32,42-43H,6-8,12-13,17-20,22,40-41H2,1H3,(H,44,48)(H,45,47).

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

15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione has a molecular weight of 738.79 g/mol, XLogP of 5.14, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-aminobutyl)-18-(3-aminopropyl)-4,7-dichloro-12-(1H-indol-3-ylmethyl)-13-methyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(25),3,5,7,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 154933892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).