(2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

C34H33FN4O3 — CID 162276152

IUPAC(2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Nc1cc2ccccc2o1)c1cc(-c2ccccc2F)c[nH]1
InChIInChI=1S/C34H33FN4O3/c1-22(28-18-25(21-36-28)26-13-6-7-14-27(26)35)37-34(41)29(38-32-19-24-12-5-8-16-31(24)42-32)20-33(40)39-17-9-15-30(39)23-10-3-2-4-11-23/h2-8,10-14,16,18-19,21-22,29-30,36,38H,9,15,17,20H2,1H3,(H,37,41)/t22-,29-,30+/m0/s1
InChIKeyGQDZVZJSOJTMTH-TVNVSJRUSA-N
MW564.66 g/mol
LogP6.98
Rot. Bonds9

About (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

(2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 162276152) has the molecular formula C34H33FN4O3 and a molecular weight of 564.66 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
PubChem CID162276152
Molecular FormulaC34H33FN4O3
Molecular Weight564.66 g/mol
Exact Mass564.25
IUPAC Name(2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Nc1cc2ccccc2o1)c1cc(-c2ccccc2F)c[nH]1
InChIInChI=1S/C34H33FN4O3/c1-22(28-18-25(21-36-28)26-13-6-7-14-27(26)35)37-34(41)29(38-32-19-24-12-5-8-16-31(24)42-32)20-33(40)39-17-9-15-30(39)23-10-3-2-4-11-23/h2-8,10-14,16,18-19,21-22,29-30,36,38H,9,15,17,20H2,1H3,(H,37,41)/t22-,29-,30+/m0/s1
InChIKeyGQDZVZJSOJTMTH-TVNVSJRUSA-N
XLogP6.98
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide with MolForge

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Related Compounds

[1-Dimethylaminomethyl-2-(1H-indol-3-yl)-1-(1-phenyl-ethylcarbamoyl)-ethyl]-carbamic acid benzofuran-2-ylmethyl ester
CID 10392469
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-(furan-3-yl)prop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60170775
N-{3-(1H-Indol-3-yl)-2-[2-(4-phenyl-piperazin-1-yl)-acetylamino]-propyl}-N-(2-methoxy-benzyl)-benzamide
CID 10722491
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-4-oxo-4-phenyl-butyramide
CID 44289441
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 44289862
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 44289934
N-[2-(1H-indol-3-yl)ethyl]-5-phenylfuran-2-amine
CID 155527359
4-(2,4-difluorophenoxy)-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
CID 71617573
tert-butyl N-[1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 124222783
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 16032433
N-[1-({[2-(1H-indol-3-yl)ethyl]amino}carbonyl)-2-(5-methyl-2-furyl)vinyl]benzamide
CID 5292104
N-[1-(cyclohexylamino)-3-(5-methylfuran-2-yl)-1-oxopropan-2-yl]-N-[3-(diethylamino)propyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 44396377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (CID 162276152) is (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Nc1cc2ccccc2o1)c1cc(-c2ccccc2F)c[nH]1.
What is the InChIKey of (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The InChIKey is GQDZVZJSOJTMTH-TVNVSJRUSA-N. The full InChI is InChI=1S/C34H33FN4O3/c1-22(28-18-25(21-36-28)26-13-6-7-14-27(26)35)37-34(41)29(38-32-19-24-12-5-8-16-31(24)42-32)20-33(40)39-17-9-15-30(39)23-10-3-2-4-11-23/h2-8,10-14,16,18-19,21-22,29-30,36,38H,9,15,17,20H2,1H3,(H,37,41)/t22-,29-,30+/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
(2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 564.66 g/mol, XLogP of 6.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 162276152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).