(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide

C38H48N6O7S — CID 100869485

About (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide

(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide (PubChem CID 100869485) has the molecular formula C38H48N6O7S and a molecular weight of 732.90 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
• PubChem CID: 100869485
• Molecular Formula: C38H48N6O7S
• Molecular Weight: 732.90 g/mol
• Exact Mass: 732.33
• IUPAC Name: (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C38H48N6O7S/c1-25-13-11-12-22-42(25)52(47,48)30-20-18-29(19-21-30)43(38(46)26(2)44-32-17-10-9-16-31(32)40-41-44)35(37(45)39-28-14-7-6-8-15-28)27-23-33(49-3)36(51-5)34(24-27)50-4/h9-10,16-21,23-26,28,35H,6-8,11-15,22H2,1-5H3,(H,39,45)/t25-,26-,35+/m0/s1
• InChIKey: HNUPNRVLNGNKCT-SFXKCFQESA-N
• XLogP: 5.80
• TPSA: 145.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.90
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide?

The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide (CID 100869485) is (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide.

What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide?

The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc(OC)c1OC.

What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide?

The InChIKey is HNUPNRVLNGNKCT-SFXKCFQESA-N. The full InChI is InChI=1S/C38H48N6O7S/c1-25-13-11-12-22-42(25)52(47,48)30-20-18-29(19-21-30)43(38(46)26(2)44-32-17-10-9-16-31(32)40-41-44)35(37(45)39-28-14-7-6-8-15-28)27-23-33(49-3)36(51-5)34(24-27)50-4/h9-10,16-21,23-26,28,35H,6-8,11-15,22H2,1-5H3,(H,39,45)/t25-,26-,35+/m0/s1.

What are the key properties of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide?

(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide has a molecular weight of 732.90 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 100869485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).