prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate

C29H35N3O6 — CID 11005847

IUPACprop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate
SMILESC=CCOC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H35N3O6/c1-6-13-37-27(34)23-12-8-11-22(15-23)18-36-19-24(17-30)31-26(33)25(32-28(35)38-29(3,4)5)16-21-10-7-9-20(2)14-21/h6-12,14-15,24-25H,1,13,16,18-19H2,2-5H3,(H,31,33)(H,32,35)/t24-,25+/m1/s1
InChIKeyNMTNJTWJRCUDEK-RPBOFIJWSA-N
MW521.61 g/mol
LogP4.00
Rot. Bonds12

About prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate

prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate (PubChem CID 11005847) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate
PubChem CID11005847
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Nameprop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate
SMILESC=CCOC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H35N3O6/c1-6-13-37-27(34)23-12-8-11-22(15-23)18-36-19-24(17-30)31-26(33)25(32-28(35)38-29(3,4)5)16-21-10-7-9-20(2)14-21/h6-12,14-15,24-25H,1,13,16,18-19H2,2-5H3,(H,31,33)(H,32,35)/t24-,25+/m1/s1
InChIKeyNMTNJTWJRCUDEK-RPBOFIJWSA-N
XLogP4.00
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid
CID 126680992
prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate
CID 11124883
(2S)-N-[(1R)-1-cyano-2-[[3-(hydroxymethyl)phenyl]methoxy]ethyl]-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
CID 11092936
3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid
CID 22951547
tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
CID 168913128
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
CID 11827945
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid
CID 12968472
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate?
The IUPAC name of prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate (CID 11005847) is prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate.
What is the SMILES notation for prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate?
The canonical SMILES for prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate is C=CCOC(=O)c1cccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate?
The InChIKey is NMTNJTWJRCUDEK-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-6-13-37-27(34)23-12-8-11-22(15-23)18-36-19-24(17-30)31-26(33)25(32-28(35)38-29(3,4)5)16-21-10-7-9-20(2)14-21/h6-12,14-15,24-25H,1,13,16,18-19H2,2-5H3,(H,31,33)(H,32,35)/t24-,25+/m1/s1.
What are the key properties of prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate?
prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate has a molecular weight of 521.61 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethoxy]methyl]benzoate is sourced from PubChem (CID 11005847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).