tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

C30H38N4O5 — CID 139534246

IUPACtert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)C(CCc2ccccc2)NC(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C30H38N4O5/c1-20-15-25(27(35)32-18-22-11-13-23(17-31)26(16-22)38-5)34(19-20)28(36)24(33-29(37)39-30(2,3)4)14-12-21-9-7-6-8-10-21/h6-11,13,16,20,24-25H,12,14-15,18-19H2,1-5H3,(H,32,35)(H,33,37)/t20-,24?,25+/m1/s1
InChIKeyCXVRTYDVEYGZBU-AXLDUTFISA-N
MW534.66 g/mol
LogP3.95
Rot. Bonds9

About tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 139534246) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID139534246
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Nametert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)C(CCc2ccccc2)NC(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C30H38N4O5/c1-20-15-25(27(35)32-18-22-11-13-23(17-31)26(16-22)38-5)34(19-20)28(36)24(33-29(37)39-30(2,3)4)14-12-21-9-7-6-8-10-21/h6-11,13,16,20,24-25H,12,14-15,18-19H2,1-5H3,(H,32,35)(H,33,37)/t20-,24?,25+/m1/s1
InChIKeyCXVRTYDVEYGZBU-AXLDUTFISA-N
XLogP3.95
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
[1-[(2S,4R)-4-cyano-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamic acid
CID 139534380
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
(4R)-5-[(2S,4R)-2-[[3-amino-4-(methylamino)phenyl]methylcarbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 153347236
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 106792554
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167723407
tert-butyl N-[1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55964120
methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 58473947
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 139822241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 139534246) is tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is COc1cc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)C(CCc2ccccc2)NC(=O)OC(C)(C)C)ccc1C#N.
What is the InChIKey of tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is CXVRTYDVEYGZBU-AXLDUTFISA-N. The full InChI is InChI=1S/C30H38N4O5/c1-20-15-25(27(35)32-18-22-11-13-23(17-31)26(16-22)38-5)34(19-20)28(36)24(33-29(37)39-30(2,3)4)14-12-21-9-7-6-8-10-21/h6-11,13,16,20,24-25H,12,14-15,18-19H2,1-5H3,(H,32,35)(H,33,37)/t20-,24?,25+/m1/s1.
What are the key properties of tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S,4R)-2-[(4-cyano-3-methoxyphenyl)methylcarbamoyl]-4-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 139534246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).