4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid

C31H29F4N3O6S — CID 507670

IUPAC4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
SMILESO=C(Cc1cccs1)C(=O)N1C[C@H](c2ccccc2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C31H29F4N3O6S/c32-22-11-18(31(43)44)12-23(33)21(22)8-9-36-28(40)24(15-27(34)35)37-29(41)25-13-19(17-5-2-1-3-6-17)16-38(25)30(42)26(39)14-20-7-4-10-45-20/h1-7,10-12,19,24-25,27H,8-9,13-16H2,(H,36,40)(H,37,41)(H,43,44)/t19-,24+,25?/m1/s1
InChIKeyAMJBVFGLIZZFGW-DGACUGMISA-N
MW647.65 g/mol
LogP3.72
Rot. Bonds13

About 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid

4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid (PubChem CID 507670) has the molecular formula C31H29F4N3O6S and a molecular weight of 647.65 g/mol. Its IUPAC name is 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
PubChem CID507670
Molecular FormulaC31H29F4N3O6S
Molecular Weight647.65 g/mol
Exact Mass647.17
IUPAC Name4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
SMILESO=C(Cc1cccs1)C(=O)N1C[C@H](c2ccccc2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C31H29F4N3O6S/c32-22-11-18(31(43)44)12-23(33)21(22)8-9-36-28(40)24(15-27(34)35)37-29(41)25-13-19(17-5-2-1-3-6-17)16-38(25)30(42)26(39)14-20-7-4-10-45-20/h1-7,10-12,19,24-25,27H,8-9,13-16H2,(H,36,40)(H,37,41)(H,43,44)/t19-,24+,25?/m1/s1
InChIKeyAMJBVFGLIZZFGW-DGACUGMISA-N
XLogP3.72
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.65
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid (CID 507670) is 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid is O=C(Cc1cccs1)C(=O)N1C[C@H](c2ccccc2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The InChIKey is AMJBVFGLIZZFGW-DGACUGMISA-N. The full InChI is InChI=1S/C31H29F4N3O6S/c32-22-11-18(31(43)44)12-23(33)21(22)8-9-36-28(40)24(15-27(34)35)37-29(41)25-13-19(17-5-2-1-3-6-17)16-38(25)30(42)26(39)14-20-7-4-10-45-20/h1-7,10-12,19,24-25,27H,8-9,13-16H2,(H,36,40)(H,37,41)(H,43,44)/t19-,24+,25?/m1/s1.
What are the key properties of 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid has a molecular weight of 647.65 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(2-oxo-3-thiophen-2-ylpropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 507670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).