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

C32H35N5O4 — CID 98099037

IUPAC(2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@@H](C)n2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C32H35N5O4/c1-21(37-29-12-8-7-11-28(29)34-35-37)32(40)36(26-17-13-23(14-18-26)22(2)38)30(24-15-19-27(41-3)20-16-24)31(39)33-25-9-5-4-6-10-25/h7-8,11-21,25,30H,4-6,9-10H2,1-3H3,(H,33,39)/t21-,30-/m1/s1
InChIKeySFIDIXBXMMUOAD-IIMAJNMQSA-N
MW553.66 g/mol
LogP5.43
Rot. Bonds9

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

(2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide (PubChem CID 98099037) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
PubChem CID98099037
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name(2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@@H](C)n2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C32H35N5O4/c1-21(37-29-12-8-7-11-28(29)34-35-37)32(40)36(26-17-13-23(14-18-26)22(2)38)30(24-15-19-27(41-3)20-16-24)31(39)33-25-9-5-4-6-10-25/h7-8,11-21,25,30H,4-6,9-10H2,1-3H3,(H,33,39)/t21-,30-/m1/s1
InChIKeySFIDIXBXMMUOAD-IIMAJNMQSA-N
XLogP5.43
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
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
(2S)-N-(4-acetamidophenyl)-2-(benzotriazol-1-yl)-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 98099062
(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
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 3181744
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
CID 3198219
(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 (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?
The IUPAC name of (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide (CID 98099037) is (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide.
What is the SMILES notation for (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?
The canonical SMILES for (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@@H](C)n2nnc3ccccc32)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?
The InChIKey is SFIDIXBXMMUOAD-IIMAJNMQSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-21(37-29-12-8-7-11-28(29)34-35-37)32(40)36(26-17-13-23(14-18-26)22(2)38)30(24-15-19-27(41-3)20-16-24)31(39)33-25-9-5-4-6-10-25/h7-8,11-21,25,30H,4-6,9-10H2,1-3H3,(H,33,39)/t21-,30-/m1/s1.
What are the key properties of (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?
(2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide has a molecular weight of 553.66 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetylphenyl)-2-(benzotriazol-1-yl)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]propanamide is sourced from PubChem (CID 98099037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).