4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid

C31H35F4N3O6 — CID 22211019

IUPAC4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)C2CCCC2)c(F)c1
InChIInChI=1S/C31H35F4N3O6/c32-22-12-19(31(43)44)13-23(33)21(22)10-11-36-28(40)24(15-26(34)35)37-29(41)25-14-20(17-6-2-1-3-7-17)16-38(25)30(42)27(39)18-8-4-5-9-18/h1-3,6-7,12-13,18,20,24-27,39H,4-5,8-11,14-16H2,(H,36,40)(H,37,41)(H,43,44)/t20-,24+,25+,27+/m1/s1
InChIKeyASTRIAJTPSIVRW-GIPULPQISA-N
MW621.63 g/mol
LogP3.40
Rot. Bonds12

About 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid

4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid (PubChem CID 22211019) has the molecular formula C31H35F4N3O6 and a molecular weight of 621.63 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
PubChem CID22211019
Molecular FormulaC31H35F4N3O6
Molecular Weight621.63 g/mol
Exact Mass621.25
IUPAC Name4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)C2CCCC2)c(F)c1
InChIInChI=1S/C31H35F4N3O6/c32-22-12-19(31(43)44)13-23(33)21(22)10-11-36-28(40)24(15-26(34)35)37-29(41)25-14-20(17-6-2-1-3-7-17)16-38(25)30(42)27(39)18-8-4-5-9-18/h1-3,6-7,12-13,18,20,24-27,39H,4-5,8-11,14-16H2,(H,36,40)(H,37,41)(H,43,44)/t20-,24+,25+,27+/m1/s1
InChIKeyASTRIAJTPSIVRW-GIPULPQISA-N
XLogP3.40
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.63
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid (CID 22211019) is 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)C2CCCC2)c(F)c1.
What is the InChIKey of 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
The InChIKey is ASTRIAJTPSIVRW-GIPULPQISA-N. The full InChI is InChI=1S/C31H35F4N3O6/c32-22-12-19(31(43)44)13-23(33)21(22)10-11-36-28(40)24(15-26(34)35)37-29(41)25-14-20(17-6-2-1-3-7-17)16-38(25)30(42)27(39)18-8-4-5-9-18/h1-3,6-7,12-13,18,20,24-27,39H,4-5,8-11,14-16H2,(H,36,40)(H,37,41)(H,43,44)/t20-,24+,25+,27+/m1/s1.
What are the key properties of 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?
4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid has a molecular weight of 621.63 g/mol, XLogP of 3.40, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 22211019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).