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

C32H36N6O4 — CID 98099062

IUPAC(2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C32H36N6O4/c1-21(38-29-12-8-7-11-28(29)35-36-38)32(41)37(26-17-15-25(16-18-26)33-22(2)39)30(23-13-19-27(42-3)20-14-23)31(40)34-24-9-5-4-6-10-24/h7-8,11-21,24,30H,4-6,9-10H2,1-3H3,(H,33,39)(H,34,40)/t21-,30-/m0/s1
InChIKeyCVXOVUQXIIJJTC-JRPXNJEYSA-N
MW568.68 g/mol
LogP5.18
Rot. Bonds9

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

(2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide (PubChem CID 98099062) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
PubChem CID98099062
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Name(2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
SMILESCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C32H36N6O4/c1-21(38-29-12-8-7-11-28(29)35-36-38)32(41)37(26-17-15-25(16-18-26)33-22(2)39)30(23-13-19-27(42-3)20-14-23)31(40)34-24-9-5-4-6-10-24/h7-8,11-21,24,30H,4-6,9-10H2,1-3H3,(H,33,39)(H,34,40)/t21-,30-/m0/s1
InChIKeyCVXOVUQXIIJJTC-JRPXNJEYSA-N
XLogP5.18
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 3191878
(2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 98099037
(2S)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-phenoxyphenyl)propanamide
CID 98099048
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
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1152828
2-(4-acetamido-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 3184889
(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
(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
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 3197877

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide (CID 98099062) is (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide is COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)[C@H](C)n2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?
The InChIKey is CVXOVUQXIIJJTC-JRPXNJEYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-21(38-29-12-8-7-11-28(29)35-36-38)32(41)37(26-17-15-25(16-18-26)33-22(2)39)30(23-13-19-27(42-3)20-14-23)31(40)34-24-9-5-4-6-10-24/h7-8,11-21,24,30H,4-6,9-10H2,1-3H3,(H,33,39)(H,34,40)/t21-,30-/m0/s1.
What are the key properties of (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?
(2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide has a molecular weight of 568.68 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide is sourced from PubChem (CID 98099062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).