(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C29H43N7O3S — CID 166617914

About (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166617914) has the molecular formula C29H43N7O3S and a molecular weight of 569.78 g/mol. Its IUPAC name is (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166617914
• Molecular Formula: C29H43N7O3S
• Molecular Weight: 569.78 g/mol
• Exact Mass: 569.31
• IUPAC Name: (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: CSCC[C@@H]1NC(=O)CCCN(C(=O)[C@H]2CCCNC2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
• InChI: InChI=1S/C29H43N7O3S/c1-20(2)25-27-33-26(21-9-5-4-6-10-21)34-36(27)17-16-35(29(39)22-11-7-14-30-19-22)15-8-12-24(37)31-23(13-18-40-3)28(38)32-25/h4-6,9-10,20,22-23,25,30H,7-8,11-19H2,1-3H3,(H,31,37)(H,32,38)/t22-,23-,25+/m0/s1
• InChIKey: ZNZLQIOTVQUDFP-SONWIMMPSA-N
• XLogP: 2.62
• TPSA: 121.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.78
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The IUPAC name of (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166617914) is (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

What is the SMILES notation for (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is CSCC[C@@H]1NC(=O)CCCN(C(=O)[C@H]2CCCNC2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O.

What is the InChIKey of (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is ZNZLQIOTVQUDFP-SONWIMMPSA-N. The full InChI is InChI=1S/C29H43N7O3S/c1-20(2)25-27-33-26(21-9-5-4-6-10-21)34-36(27)17-16-35(29(39)22-11-7-14-30-19-22)15-8-12-24(37)31-23(13-18-40-3)28(38)32-25/h4-6,9-10,20,22-23,25,30H,7-8,11-19H2,1-3H3,(H,31,37)(H,32,38)/t22-,23-,25+/m0/s1.

What are the key properties of (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 569.78 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166617914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).