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

C36H37N5O4 — CID 98099048

IUPAC(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H37N5O4/c1-25(41-33-16-10-9-15-32(33)38-39-41)36(43)40(28-19-23-31(24-20-28)45-30-13-7-4-8-14-30)34(26-17-21-29(44-2)22-18-26)35(42)37-27-11-5-3-6-12-27/h4,7-10,13-25,27,34H,3,5-6,11-12H2,1-2H3,(H,37,42)/t25-,34+/m0/s1
InChIKeyLZZORNPSISSKKU-WNSROMTISA-N
MW603.72 g/mol
LogP7.02
Rot. Bonds10

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

(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide (PubChem CID 98099048) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide
PubChem CID98099048
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H37N5O4/c1-25(41-33-16-10-9-15-32(33)38-39-41)36(43)40(28-19-23-31(24-20-28)45-30-13-7-4-8-14-30)34(26-17-21-29(44-2)22-18-26)35(42)37-27-11-5-3-6-12-27/h4,7-10,13-25,27,34H,3,5-6,11-12H2,1-2H3,(H,37,42)/t25-,34+/m0/s1
InChIKeyLZZORNPSISSKKU-WNSROMTISA-N
XLogP7.02
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 98099037
N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 3191878
(2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 98099062
2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)propanamide
CID 23791667
(2S)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide
CID 25409234
(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-fluorophenyl)propanamide
CID 25409232
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 3197877
(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
(2R)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 99655637
(2R)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 124765532
2-(benzotriazol-1-yl)-N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 3191871
(2S)-2-(benzotriazol-1-yl)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]propanamide
CID 98099038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide (CID 98099048) is (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide?
The InChIKey is LZZORNPSISSKKU-WNSROMTISA-N. The full InChI is InChI=1S/C36H37N5O4/c1-25(41-33-16-10-9-15-32(33)38-39-41)36(43)40(28-19-23-31(24-20-28)45-30-13-7-4-8-14-30)34(26-17-21-29(44-2)22-18-26)35(42)37-27-11-5-3-6-12-27/h4,7-10,13-25,27,34H,3,5-6,11-12H2,1-2H3,(H,37,42)/t25-,34+/m0/s1.
What are the key properties of (2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide?
(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide has a molecular weight of 603.72 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 98099048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).