1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate

C37H39N3O7 — CID 58994783

IUPAC1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H39N3O7/c1-6-46-33(41)21-32(36(43)47-22-26-10-8-7-9-11-26)38-35(42)30-17-14-28(27-12-15-29(45-5)16-13-27)20-31(30)39-37(44)40-34-24(3)18-23(2)19-25(34)4/h7-20,32H,6,21-22H2,1-5H3,(H,38,42)(H2,39,40,44)/t32-/m0/s1
InChIKeyOEUSOZZRURGHAD-YTTGMZPUSA-N
MW637.73 g/mol
LogP6.73
Rot. Bonds12

About 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate

1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate (PubChem CID 58994783) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate
PubChem CID58994783
Molecular FormulaC37H39N3O7
Molecular Weight637.73 g/mol
Exact Mass637.28
IUPAC Name1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H39N3O7/c1-6-46-33(41)21-32(36(43)47-22-26-10-8-7-9-11-26)38-35(42)30-17-14-28(27-12-15-29(45-5)16-13-27)20-31(30)39-37(44)40-34-24(3)18-23(2)19-25(34)4/h7-20,32H,6,21-22H2,1-5H3,(H,38,42)(H2,39,40,44)/t32-/m0/s1
InChIKeyOEUSOZZRURGHAD-YTTGMZPUSA-N
XLogP6.73
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69436385
methyl (2S,3R)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69348666
benzyl (2S)-4-amino-2-[(4-methoxybenzoyl)amino]-4-oxobutanoate
CID 132580689
[(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate
CID 91110910
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate
CID 4994448
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 11585186
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 25218539

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate?
The IUPAC name of 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate (CID 58994783) is 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate is CCOC(=O)C[C@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate?
The InChIKey is OEUSOZZRURGHAD-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H39N3O7/c1-6-46-33(41)21-32(36(43)47-22-26-10-8-7-9-11-26)38-35(42)30-17-14-28(27-12-15-29(45-5)16-13-27)20-31(30)39-37(44)40-34-24(3)18-23(2)19-25(34)4/h7-20,32H,6,21-22H2,1-5H3,(H,38,42)(H2,39,40,44)/t32-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate?
1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate has a molecular weight of 637.73 g/mol, XLogP of 6.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl (2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]butanedioate is sourced from PubChem (CID 58994783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).