(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

C41H49ClN8O4S — CID 158936905

About (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione

(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (PubChem CID 158936905) has the molecular formula C41H49ClN8O4S and a molecular weight of 785.42 g/mol. Its IUPAC name is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

Molecular Properties

• Compound Name: (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
• PubChem CID: 158936905
• Molecular Formula: C41H49ClN8O4S
• Molecular Weight: 785.42 g/mol
• Exact Mass: 784.33
• IUPAC Name: (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione
• SMILES: Cc1nocc1-c1cc(Cl)c2c(c1)CNC(=O)[C@H](Cc1c[nH]c3ccccc13)N(C)C(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN)NCc1cccnc1S2
• InChI: InChI=1S/C41H49ClN8O4S/c1-25-32(24-54-49-25)28-17-30-23-48-39(52)36(19-29-22-46-34-12-4-3-11-31(29)34)50(2)41(53)26(9-5-6-14-43)20-37(51)35(13-7-15-44)47-21-27-10-8-16-45-40(27)55-38(30)33(42)18-28/h3-4,8,10-12,16-18,22,24,26,35-36,46-47H,5-7,9,13-15,19-21,23,43-44H2,1-2H3,(H,48,52)/t26-,35+,36+/m1/s1
• InChIKey: JJTMDEBTANKWDN-ZHPBELMCSA-N
• XLogP: 5.93
• TPSA: 185.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.42
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The IUPAC name of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione (CID 158936905) is (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione.

What is the SMILES notation for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The canonical SMILES for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is Cc1nocc1-c1cc(Cl)c2c(c1)CNC(=O)[C@H](Cc1c[nH]c3ccccc13)N(C)C(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN)NCc1cccnc1S2.

What is the InChIKey of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

The InChIKey is JJTMDEBTANKWDN-ZHPBELMCSA-N. The full InChI is InChI=1S/C41H49ClN8O4S/c1-25-32(24-54-49-25)28-17-30-23-48-39(52)36(19-29-22-46-34-12-4-3-11-31(29)34)50(2)41(53)26(9-5-6-14-43)20-37(51)35(13-7-15-44)47-21-27-10-8-16-45-40(27)55-38(30)33(42)18-28/h3-4,8,10-12,16-18,22,24,26,35-36,46-47H,5-7,9,13-15,19-21,23,43-44H2,1-2H3,(H,48,52)/t26-,35+,36+/m1/s1.

What are the key properties of (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione?

(11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione has a molecular weight of 785.42 g/mol, XLogP of 5.93, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14R,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-chloro-17-(1H-indol-3-ylmethyl)-16-methyl-23-(3-methyl-1,2-oxazol-4-yl)-2-thia-4,10,16,19-tetrazatricyclo[19.4.0.03,8]pentacosa-1(21),3(8),4,6,22,24-hexaene-12,15,18-trione is sourced from PubChem (CID 158936905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).