(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione

C38H48FN7O3S — CID 129098680

About (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione (PubChem CID 129098680) has the molecular formula C38H48FN7O3S and a molecular weight of 701.91 g/mol. Its IUPAC name is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione.

Molecular Properties

• Compound Name: (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione
• PubChem CID: 129098680
• Molecular Formula: C38H48FN7O3S
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.35
• IUPAC Name: (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione
• SMILES: Cc1cccc2c1Sc1ccc(F)cc1CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC2
• InChI: InChI=1S/C38H48FN7O3S/c1-24-9-7-10-25-21-44-37(48)33(20-26-22-42-30-12-4-3-11-29(26)30)46(2)38(49)32(13-5-6-17-40)45-36(47)31(14-8-18-41)43-23-27-19-28(39)15-16-34(27)50-35(24)25/h3-4,7,9-12,15-16,19,22,31-33,42-43H,5-6,8,13-14,17-18,20-21,23,40-41H2,1-2H3,(H,44,48)(H,45,47)/t31-,32-,33-/m0/s1
• InChIKey: FUWVFHFYZXAJNL-ZDCRTTOTSA-N
• XLogP: 4.28
• TPSA: 158.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	4.28
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-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione?

The IUPAC name of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione (CID 129098680) is (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione.

What is the SMILES notation for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione?

The canonical SMILES for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione is Cc1cccc2c1Sc1ccc(F)cc1CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC2.

What is the InChIKey of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione?

The InChIKey is FUWVFHFYZXAJNL-ZDCRTTOTSA-N. The full InChI is InChI=1S/C38H48FN7O3S/c1-24-9-7-10-25-21-44-37(48)33(20-26-22-42-30-12-4-3-11-29(26)30)46(2)38(49)32(13-5-6-17-40)45-36(47)31(14-8-18-41)43-23-27-19-28(39)15-16-34(27)50-35(24)25/h3-4,7,9-12,15-16,19,22,31-33,42-43H,5-6,8,13-14,17-18,20-21,23,40-41H2,1-2H3,(H,44,48)(H,45,47)/t31-,32-,33-/m0/s1.

What are the key properties of (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione?

(12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione has a molecular weight of 701.91 g/mol, XLogP of 4.28, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15S,18S)-15-(4-aminobutyl)-18-(3-aminopropyl)-23-fluoro-12-(1H-indol-3-ylmethyl)-4,13-dimethyl-2-thia-10,13,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3,5,7,22,24-hexaene-11,14,17-trione is sourced from PubChem (CID 129098680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).