tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate

C34H38N4O4 — CID 23002655

IUPACtert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)N1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)37-29(28-17-15-27(16-18-28)26-9-5-4-6-10-26)22-31(39)36-30(32(40)38-19-7-8-20-38)21-24-11-13-25(23-35)14-12-24/h4-6,9-18,29-30H,7-8,19-22H2,1-3H3,(H,36,39)(H,37,41)
InChIKeyODNQSNHNAHGZNQ-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.53
Rot. Bonds9

About tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate

tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate (PubChem CID 23002655) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate
PubChem CID23002655
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Nametert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)N1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)37-29(28-17-15-27(16-18-28)26-9-5-4-6-10-26)22-31(39)36-30(32(40)38-19-7-8-20-38)21-24-11-13-25(23-35)14-12-24/h4-6,9-18,29-30H,7-8,19-22H2,1-3H3,(H,36,39)(H,37,41)
InChIKeyODNQSNHNAHGZNQ-UHFFFAOYSA-N
XLogP5.53
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-N-[(2R)-3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-phenylpropanamide
CID 57226964
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
CID 134304916
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]hexanoyl]piperidine-4-carboxylate
CID 175251646
(4-cyanophenyl)methylazanide;(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 131737403
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 59123920
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate (CID 23002655) is tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)N1CCCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate?
The InChIKey is ODNQSNHNAHGZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)37-29(28-17-15-27(16-18-28)26-9-5-4-6-10-26)22-31(39)36-30(32(40)38-19-7-8-20-38)21-24-11-13-25(23-35)14-12-24/h4-6,9-18,29-30H,7-8,19-22H2,1-3H3,(H,36,39)(H,37,41).
What are the key properties of tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate?
tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate has a molecular weight of 566.70 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate is sourced from PubChem (CID 23002655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).