(2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

C32H29F2N5O5 — CID 46878635

IUPAC(2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C32H29F2N5O5/c33-22-13-14-24(23(34)17-22)37-29(41)25(16-20-8-3-1-4-9-20)36-28(40)18-35-30(42)27-12-7-15-39(27)32(43)26-19-44-31(38-26)21-10-5-2-6-11-21/h1-6,8-11,13-14,17,19,25,27H,7,12,15-16,18H2,(H,35,42)(H,36,40)(H,37,41)/t25-,27-/m0/s1
InChIKeyTUGYEWRECHCVCB-BDYUSTAISA-N
MW601.61 g/mol
LogP3.71
Rot. Bonds10

About (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 46878635) has the molecular formula C32H29F2N5O5 and a molecular weight of 601.61 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
PubChem CID46878635
Molecular FormulaC32H29F2N5O5
Molecular Weight601.61 g/mol
Exact Mass601.21
IUPAC Name(2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C32H29F2N5O5/c33-22-13-14-24(23(34)17-22)37-29(41)25(16-20-8-3-1-4-9-20)36-28(40)18-35-30(42)27-12-7-15-39(27)32(43)26-19-44-31(38-26)21-10-5-2-6-11-21/h1-6,8-11,13-14,17,19,25,27H,7,12,15-16,18H2,(H,35,42)(H,36,40)(H,37,41)/t25-,27-/m0/s1
InChIKeyTUGYEWRECHCVCB-BDYUSTAISA-N
XLogP3.71
TPSA133.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (CID 46878635) is (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is O=C(CNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is TUGYEWRECHCVCB-BDYUSTAISA-N. The full InChI is InChI=1S/C32H29F2N5O5/c33-22-13-14-24(23(34)17-22)37-29(41)25(16-20-8-3-1-4-9-20)36-28(40)18-35-30(42)27-12-7-15-39(27)32(43)26-19-44-31(38-26)21-10-5-2-6-11-21/h1-6,8-11,13-14,17,19,25,27H,7,12,15-16,18H2,(H,35,42)(H,36,40)(H,37,41)/t25-,27-/m0/s1.
What are the key properties of (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 601.61 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-(2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46878635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).