tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate

C32H34N4O4 — CID 52942396

IUPACtert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C32H34N4O4/c1-32(2,3)40-31(39)35-26(20-21-15-17-23(18-16-21)22-10-5-4-6-11-22)30(38)36-19-9-14-27(36)28(37)29-33-24-12-7-8-13-25(24)34-29/h4-8,10-13,15-18,26-27H,9,14,19-20H2,1-3H3,(H,33,34)(H,35,39)/t26-,27-/m0/s1
InChIKeyJBNAKVNFRIRXKX-SVBPBHIXSA-N
MW538.65 g/mol
LogP5.54
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate (PubChem CID 52942396) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
PubChem CID52942396
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C32H34N4O4/c1-32(2,3)40-31(39)35-26(20-21-15-17-23(18-16-21)22-10-5-4-6-11-22)30(38)36-19-9-14-27(36)28(37)29-33-24-12-7-8-13-25(24)34-29/h4-8,10-13,15-18,26-27H,9,14,19-20H2,1-3H3,(H,33,34)(H,35,39)/t26-,27-/m0/s1
InChIKeyJBNAKVNFRIRXKX-SVBPBHIXSA-N
XLogP5.54
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
CID 52949672
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
(4-cyanophenyl)methylazanide;(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 131737403
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
tert-butyl N-[(2R)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 42562034
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
tert-butyl N-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90955518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate (CID 52942396) is tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate?
The InChIKey is JBNAKVNFRIRXKX-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-32(2,3)40-31(39)35-26(20-21-15-17-23(18-16-21)22-10-5-4-6-11-22)30(38)36-19-9-14-27(36)28(37)29-33-24-12-7-8-13-25(24)34-29/h4-8,10-13,15-18,26-27H,9,14,19-20H2,1-3H3,(H,33,34)(H,35,39)/t26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 5.54, 7 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-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 52942396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).