(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide

C30H32FN5O3 — CID 25409232

About (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide

(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide (PubChem CID 25409232) has the molecular formula C30H32FN5O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 25409232
• Molecular Formula: C30H32FN5O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.25
• IUPAC Name: (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccccc2F)cc1
• InChI: InChI=1S/C30H32FN5O3/c1-20(36-27-15-9-7-13-25(27)33-34-36)30(38)35(26-14-8-6-12-24(26)31)28(21-16-18-23(39-2)19-17-21)29(37)32-22-10-4-3-5-11-22/h6-9,12-20,22,28H,3-5,10-11H2,1-2H3,(H,32,37)/t20-,28+/m0/s1
• InChIKey: RQAMEIULKKZFHC-WTYVLRPYSA-N
• XLogP: 5.36
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide (CID 25409232) is (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccccc2F)cc1.

What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide?

The InChIKey is RQAMEIULKKZFHC-WTYVLRPYSA-N. The full InChI is InChI=1S/C30H32FN5O3/c1-20(36-27-15-9-7-13-25(27)33-34-36)30(38)35(26-14-8-6-12-24(26)31)28(21-16-18-23(39-2)19-17-21)29(37)32-22-10-4-3-5-11-22/h6-9,12-20,22,28H,3-5,10-11H2,1-2H3,(H,32,37)/t20-,28+/m0/s1.

What are the key properties of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide?

(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide has a molecular weight of 529.62 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 25409232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).