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

C39H50N6O3S — CID 147900804

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

(12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (PubChem CID 147900804) has the molecular formula C39H50N6O3S and a molecular weight of 682.94 g/mol. Its IUPAC name is (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione.

Molecular Properties

• Compound Name: (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
• PubChem CID: 147900804
• Molecular Formula: C39H50N6O3S
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.37
• IUPAC Name: (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione
• SMILES: Cc1ccc2c(c1)CNC(=O)[C@H](Cc1c[nH]c3ccccc13)N(C)C(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN)NCc1ccccc1S2
• InChI: InChI=1S/C39H50N6O3S/c1-26-16-17-37-30(20-26)25-44-38(47)34(21-29-24-42-32-13-5-4-12-31(29)32)45(2)39(48)27(10-7-8-18-40)22-35(46)33(14-9-19-41)43-23-28-11-3-6-15-36(28)49-37/h3-6,11-13,15-17,20,24,27,33-34,42-43H,7-10,14,18-19,21-23,25,40-41H2,1-2H3,(H,44,47)/t27-,33+,34+/m1/s1
• InChIKey: IEFNGJKDCTYLLE-KUSJRIKGSA-N
• XLogP: 5.23
• TPSA: 146.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
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,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?

The IUPAC name of (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione (CID 147900804) is (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[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,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione?

The canonical SMILES for (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is Cc1ccc2c(c1)CNC(=O)[C@H](Cc1c[nH]c3ccccc13)N(C)C(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN)NCc1ccccc1S2.

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

The InChIKey is IEFNGJKDCTYLLE-KUSJRIKGSA-N. The full InChI is InChI=1S/C39H50N6O3S/c1-26-16-17-37-30(20-26)25-44-38(47)34(21-29-24-42-32-13-5-4-12-31(29)32)45(2)39(48)27(10-7-8-18-40)22-35(46)33(14-9-19-41)43-23-28-11-3-6-15-36(28)49-37/h3-6,11-13,15-17,20,24,27,33-34,42-43H,7-10,14,18-19,21-23,25,40-41H2,1-2H3,(H,44,47)/t27-,33+,34+/m1/s1.

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

(12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione has a molecular weight of 682.94 g/mol, XLogP of 5.23, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15R,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-12-(1H-indol-3-ylmethyl)-6,13-dimethyl-2-thia-10,13,19-triazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaene-11,14,17-trione is sourced from PubChem (CID 147900804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).