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

C33H39N5O5 — CID 98099040

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

(2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide (PubChem CID 98099040) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
• PubChem CID: 98099040
• Molecular Formula: C33H39N5O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.30
• IUPAC Name: (2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)[C@H](C)n2nnc3ccccc32)cc(OC)c1OC
• InChI: InChI=1S/C33H39N5O5/c1-22(38-27-18-12-11-17-26(27)35-36-38)33(40)37(21-23-13-7-5-8-14-23)30(32(39)34-25-15-9-6-10-16-25)24-19-28(41-2)31(43-4)29(20-24)42-3/h5,7-8,11-14,17-20,22,25,30H,6,9-10,15-16,21H2,1-4H3,(H,34,39)/t22-,30+/m0/s1
• InChIKey: HYSKYWANHHINCV-SMSORMJASA-N
• XLogP: 5.24
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide (CID 98099040) is (2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide.

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

The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)[C@H](C)n2nnc3ccccc32)cc(OC)c1OC.

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

The InChIKey is HYSKYWANHHINCV-SMSORMJASA-N. The full InChI is InChI=1S/C33H39N5O5/c1-22(38-27-18-12-11-17-26(27)35-36-38)33(40)37(21-23-13-7-5-8-14-23)30(32(39)34-25-15-9-6-10-16-25)24-19-28(41-2)31(43-4)29(20-24)42-3/h5,7-8,11-14,17-20,22,25,30H,6,9-10,15-16,21H2,1-4H3,(H,34,39)/t22-,30+/m0/s1.

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

(2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide has a molecular weight of 585.71 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 98099040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).