ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate

C33H41N3O5 — CID 145116307

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(=O)NC[C@@H](c2ccc(-c3ccccn3)cc2)C(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O5/c1-7-40-31(38)29(36-32(39)41-33(4,5)6)20-23-11-13-26(14-12-23)30(37)35-21-27(22(2)3)24-15-17-25(18-16-24)28-10-8-9-19-34-28/h8-19,22,27,29H,7,20-21H2,1-6H3,(H,35,37)(H,36,39)/t27-,29+/m1/s1
InChIKeyVVNKYSLFVZITQP-PXJZQJOASA-N
MW559.71 g/mol
LogP5.92
Rot. Bonds11

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate (PubChem CID 145116307) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate
PubChem CID145116307
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(C(=O)NC[C@@H](c2ccc(-c3ccccn3)cc2)C(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O5/c1-7-40-31(38)29(36-32(39)41-33(4,5)6)20-23-11-13-26(14-12-23)30(37)35-21-27(22(2)3)24-15-17-25(18-16-24)28-10-8-9-19-34-28/h8-19,22,27,29H,7,20-21H2,1-6H3,(H,35,37)(H,36,39)/t27-,29+/m1/s1
InChIKeyVVNKYSLFVZITQP-PXJZQJOASA-N
XLogP5.92
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
tert-butyl N-[3-amino-1-oxo-1-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67509164
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 18625947
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
methyl (2S)-2-(propylamino)-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 86590720
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 18660602
[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
CID 68793095

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate (CID 145116307) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(C(=O)NC[C@@H](c2ccc(-c3ccccn3)cc2)C(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate?
The InChIKey is VVNKYSLFVZITQP-PXJZQJOASA-N. The full InChI is InChI=1S/C33H41N3O5/c1-7-40-31(38)29(36-32(39)41-33(4,5)6)20-23-11-13-26(14-12-23)30(37)35-21-27(22(2)3)24-15-17-25(18-16-24)28-10-8-9-19-34-28/h8-19,22,27,29H,7,20-21H2,1-6H3,(H,35,37)(H,36,39)/t27-,29+/m1/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate has a molecular weight of 559.71 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[[(2R)-3-methyl-2-(4-pyridin-2-ylphenyl)butyl]carbamoyl]phenyl]propanoate is sourced from PubChem (CID 145116307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).