[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C33H31N3O7 — CID 98418794

IUPAC[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H31N3O7/c1-41-28-18-16-27(17-19-28)35-31(38)25-12-14-26(15-13-25)34-30(37)22-42-32(39)29(20-23-8-4-2-5-9-23)36-33(40)43-21-24-10-6-3-7-11-24/h2-19,29H,20-22H2,1H3,(H,34,37)(H,35,38)(H,36,40)/t29-/m0/s1
InChIKeyQNHKFGXOCAINPM-LJAQVGFWSA-N
MW581.63 g/mol
LogP4.97
Rot. Bonds12

About [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 98418794) has the molecular formula C33H31N3O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID98418794
Molecular FormulaC33H31N3O7
Molecular Weight581.63 g/mol
Exact Mass581.22
IUPAC Name[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H31N3O7/c1-41-28-18-16-27(17-19-28)35-31(38)25-12-14-26(15-13-25)34-30(37)22-42-32(39)29(20-23-8-4-2-5-9-23)36-33(40)43-21-24-10-6-3-7-11-24/h2-19,29H,20-22H2,1H3,(H,34,37)(H,35,38)(H,36,40)/t29-/m0/s1
InChIKeyQNHKFGXOCAINPM-LJAQVGFWSA-N
XLogP4.97
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.63
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 8937048
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 16564846
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 55935826
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate
CID 15017771
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 98418794) is [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QNHKFGXOCAINPM-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31N3O7/c1-41-28-18-16-27(17-19-28)35-31(38)25-12-14-26(15-13-25)34-30(37)22-42-32(39)29(20-23-8-4-2-5-9-23)36-33(40)43-21-24-10-6-3-7-11-24/h2-19,29H,20-22H2,1H3,(H,34,37)(H,35,38)(H,36,40)/t29-/m0/s1.
What are the key properties of [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 581.63 g/mol, XLogP of 4.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 98418794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).