tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate

C37H40N4O4 — CID 167525760

IUPACtert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(-c2ccncc2CC(=O)N2CCCC2)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40N4O4/c1-37(2,3)45-36(44)40-34(33(27-12-6-4-7-13-27)28-14-8-5-9-15-28)35(43)39-30-18-16-26(17-19-30)31-20-21-38-25-29(31)24-32(42)41-22-10-11-23-41/h4-9,12-21,25,33-34H,10-11,22-24H2,1-3H3,(H,39,43)(H,40,44)/t34-/m0/s1
InChIKeyGAANCWNSKCMZFR-UMSFTDKQSA-N
MW604.75 g/mol
LogP6.58
Rot. Bonds9

About tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 167525760) has the molecular formula C37H40N4O4 and a molecular weight of 604.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate
PubChem CID167525760
Molecular FormulaC37H40N4O4
Molecular Weight604.75 g/mol
Exact Mass604.30
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(-c2ccncc2CC(=O)N2CCCC2)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40N4O4/c1-37(2,3)45-36(44)40-34(33(27-12-6-4-7-13-27)28-14-8-5-9-15-28)35(43)39-30-18-16-26(17-19-30)31-20-21-38-25-29(31)24-32(42)41-22-10-11-23-41/h4-9,12-21,25,33-34H,10-11,22-24H2,1-3H3,(H,39,43)(H,40,44)/t34-/m0/s1
InChIKeyGAANCWNSKCMZFR-UMSFTDKQSA-N
XLogP6.58
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 167525737
tert-butyl N-[(2S)-1-[4-[3-(methylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 167525732
2-methyl-N-[1-oxo-3,3-diphenyl-1-[4-[3-(trifluoromethyl)-4-pyridinyl]anilino]propan-2-yl]pyrazole-3-carboxamide
CID 170000816
tert-butyl N-[(2S)-1-[[5-(1,2-dimethyl-6-oxo-3-pyridinyl)-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 167525839
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
CID 175203285
N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 162362369
(2S)-2-amino-N-[4-(3-methyl-4-pyridinyl)phenyl]-3,3-diphenylpropanamide
CID 167525916
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
tert-butyl N-[1-(methoxyamino)-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 87744037
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate
CID 156779332
tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 165404824

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate (CID 167525760) is tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(-c2ccncc2CC(=O)N2CCCC2)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is GAANCWNSKCMZFR-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H40N4O4/c1-37(2,3)45-36(44)40-34(33(27-12-6-4-7-13-27)28-14-8-5-9-15-28)35(43)39-30-18-16-26(17-19-30)31-20-21-38-25-29(31)24-32(42)41-22-10-11-23-41/h4-9,12-21,25,33-34H,10-11,22-24H2,1-3H3,(H,39,43)(H,40,44)/t34-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 604.75 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 167525760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).