(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

C32H32F2N4O4 — CID 160649133

IUPAC(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESCc1cc(C(=O)C[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C2=NC=C(c3ccc(F)cc3F)C2)no1
InChIInChI=1S/C32H32F2N4O4/c1-19-13-28(37-42-19)30(39)15-22(16-31(40)38-12-6-9-29(38)21-7-4-3-5-8-21)32(41)36-20(2)27-14-23(18-35-27)25-11-10-24(33)17-26(25)34/h3-5,7-8,10-11,13,17-18,20,22,29H,6,9,12,14-16H2,1-2H3,(H,36,41)/t20-,22-,29+/m0/s1
InChIKeyRKEKABPRAJNGHB-HUOGWEQVSA-N
MW574.63 g/mol
LogP5.59
Rot. Bonds10

About (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 160649133) has the molecular formula C32H32F2N4O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
PubChem CID160649133
Molecular FormulaC32H32F2N4O4
Molecular Weight574.63 g/mol
Exact Mass574.24
IUPAC Name(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESCc1cc(C(=O)C[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C2=NC=C(c3ccc(F)cc3F)C2)no1
InChIInChI=1S/C32H32F2N4O4/c1-19-13-28(37-42-19)30(39)15-22(16-31(40)38-12-6-9-29(38)21-7-4-3-5-8-21)32(41)36-20(2)27-14-23(18-35-27)25-11-10-24(33)17-26(25)34/h3-5,7-8,10-11,13,17-18,20,22,29H,6,9,12,14-16H2,1-2H3,(H,36,41)/t20-,22-,29+/m0/s1
InChIKeyRKEKABPRAJNGHB-HUOGWEQVSA-N
XLogP5.59
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (CID 160649133) is (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is Cc1cc(C(=O)C[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C2=NC=C(c3ccc(F)cc3F)C2)no1.
What is the InChIKey of (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The InChIKey is RKEKABPRAJNGHB-HUOGWEQVSA-N. The full InChI is InChI=1S/C32H32F2N4O4/c1-19-13-28(37-42-19)30(39)15-22(16-31(40)38-12-6-9-29(38)21-7-4-3-5-8-21)32(41)36-20(2)27-14-23(18-35-27)25-11-10-24(33)17-26(25)34/h3-5,7-8,10-11,13,17-18,20,22,29H,6,9,12,14-16H2,1-2H3,(H,36,41)/t20-,22-,29+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 574.63 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-3H-pyrrol-2-yl]ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 160649133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).