(2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide

C42H42N4O5 — CID 66833425

IUPAC(2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)CCc4ccccc4)ccc3o2)cc1)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChIInChI=1S/C42H42N4O5/c47-39(23-15-29-9-3-1-4-10-29)45-25-7-13-35(45)41(49)43-33-19-17-31(18-20-33)38-28-32-27-34(21-22-37(32)51-38)44-42(50)36-14-8-26-46(36)40(48)24-16-30-11-5-2-6-12-30/h1-6,9-12,17-22,27-28,35-36H,7-8,13-16,23-26H2,(H,43,49)(H,44,50)/t35-,36-/m0/s1
InChIKeyBQOAQIUIYCIDPV-ZPGRZCPFSA-N
MW682.82 g/mol
LogP7.22
Rot. Bonds11

About (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66833425) has the molecular formula C42H42N4O5 and a molecular weight of 682.82 g/mol. Its IUPAC name is (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID66833425
Molecular FormulaC42H42N4O5
Molecular Weight682.82 g/mol
Exact Mass682.32
IUPAC Name(2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)CCc4ccccc4)ccc3o2)cc1)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChIInChI=1S/C42H42N4O5/c47-39(23-15-29-9-3-1-4-10-29)45-25-7-13-35(45)41(49)43-33-19-17-31(18-20-33)38-28-32-27-34(21-22-37(32)51-38)44-42(50)36-14-8-26-46(36)40(48)24-16-30-11-5-2-6-12-30/h1-6,9-12,17-22,27-28,35-36H,7-8,13-16,23-26H2,(H,43,49)(H,44,50)/t35-,36-/m0/s1
InChIKeyBQOAQIUIYCIDPV-ZPGRZCPFSA-N
XLogP7.22
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2R)-2-[ethyl(propyl)amino]-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-[ethyl(propyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833714
[(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 118340361
(2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 118348649
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533068
(2S)-1-(2-aminoacetyl)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 7408102
tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 138604758
(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833562
benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 76694205
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 66833425) is (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)CCc4ccccc4)ccc3o2)cc1)[C@@H]1CCCN1C(=O)CCc1ccccc1.
What is the InChIKey of (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BQOAQIUIYCIDPV-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H42N4O5/c47-39(23-15-29-9-3-1-4-10-29)45-25-7-13-35(45)41(49)43-33-19-17-31(18-20-33)38-28-32-27-34(21-22-37(32)51-38)44-42(50)36-14-8-26-46(36)40(48)24-16-30-11-5-2-6-12-30/h1-6,9-12,17-22,27-28,35-36H,7-8,13-16,23-26H2,(H,43,49)(H,44,50)/t35-,36-/m0/s1.
What are the key properties of (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 682.82 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66833425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).