15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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

C40H53N7O3S — CID 154934036

About 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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

15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 154934036) has the molecular formula C40H53N7O3S and a molecular weight of 711.98 g/mol. Its IUPAC name is 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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: 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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: 154934036
• Molecular Formula: C40H53N7O3S
• Molecular Weight: 711.98 g/mol
• Exact Mass: 711.39
• IUPAC Name: 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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: CC(C)c1ccc2c(c1)CNC(=O)C(Cc1c[nH]c3ccccc13)N(C)C(=O)C(CCCCN)NC(=O)C(CCCN)NCc1ccccc1S2
• InChI: InChI=1S/C40H53N7O3S/c1-26(2)27-17-18-37-30(21-27)25-45-39(49)35(22-29-24-43-32-13-6-5-12-31(29)32)47(3)40(50)34(14-8-9-19-41)46-38(48)33(15-10-20-42)44-23-28-11-4-7-16-36(28)51-37/h4-7,11-13,16-18,21,24,26,33-35,43-44H,8-10,14-15,19-20,22-23,25,41-42H2,1-3H3,(H,45,49)(H,46,48)
• InChIKey: YUCLSFPYSVDDNM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 158.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.98
LogP ≤ 5	4.95
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)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 154934036) is 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 CC(C)c1ccc2c(c1)CNC(=O)C(Cc1c[nH]c3ccccc13)N(C)C(=O)C(CCCCN)NC(=O)C(CCCN)NCc1ccccc1S2.

What is the InChIKey of 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 YUCLSFPYSVDDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N7O3S/c1-26(2)27-17-18-37-30(21-27)25-45-39(49)35(22-29-24-43-32-13-6-5-12-31(29)32)47(3)40(50)34(14-8-9-19-41)46-38(48)33(15-10-20-42)44-23-28-11-4-7-16-36(28)51-37/h4-7,11-13,16-18,21,24,26,33-35,43-44H,8-10,14-15,19-20,22-23,25,41-42H2,1-3H3,(H,45,49)(H,46,48).

What are the key properties of 15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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?

15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 711.98 g/mol, XLogP of 4.95, 10 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)-12-(1H-indol-3-ylmethyl)-13-methyl-6-propan-2-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 154934036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).