[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate

C29H30N2O5 — CID 39803836

IUPAC[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H30N2O5/c1-19(2)28(34)30-24-16-14-22(15-17-24)27(33)20(3)36-26(32)18-25(21-10-6-4-7-11-21)31-29(35)23-12-8-5-9-13-23/h4-17,19-20,25H,18H2,1-3H3,(H,30,34)(H,31,35)/t20-,25-/m0/s1
InChIKeyZRXPNUAFUMYQGF-CPJSRVTESA-N
MW486.57 g/mol
LogP4.96
Rot. Bonds10

About [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate

[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate (PubChem CID 39803836) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
PubChem CID39803836
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H30N2O5/c1-19(2)28(34)30-24-16-14-22(15-17-24)27(33)20(3)36-26(32)18-25(21-10-6-4-7-11-21)31-29(35)23-12-8-5-9-13-23/h4-17,19-20,25H,18H2,1-3H3,(H,30,34)(H,31,35)/t20-,25-/m0/s1
InChIKeyZRXPNUAFUMYQGF-CPJSRVTESA-N
XLogP4.96
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate with MolForge

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Related Compounds

propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
CID 46686826
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214921
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
CID 26384443
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 8734827
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819650
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 8939651
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46810368
4-[(3-benzamido-3-phenylpropanoyl)amino]-N-methylbenzamide
CID 55333107
methyl 4-[[2-[(3R)-3-benzamido-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 29170764
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 9455625
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate?
The IUPAC name of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate (CID 39803836) is [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate is CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate?
The InChIKey is ZRXPNUAFUMYQGF-CPJSRVTESA-N. The full InChI is InChI=1S/C29H30N2O5/c1-19(2)28(34)30-24-16-14-22(15-17-24)27(33)20(3)36-26(32)18-25(21-10-6-4-7-11-21)31-29(35)23-12-8-5-9-13-23/h4-17,19-20,25H,18H2,1-3H3,(H,30,34)(H,31,35)/t20-,25-/m0/s1.
What are the key properties of [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate?
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate has a molecular weight of 486.57 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 39803836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).