(2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C30H31F2N3O5 — CID 71220912

IUPAC(2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C30H31F2N3O5/c1-18-21(9-5-11-26(18)36)28(38)34-24(16-19-7-3-2-4-8-19)27(37)30(40)35-14-6-10-25(35)29(39)33-17-20-12-13-22(31)23(32)15-20/h2-5,7-9,11-13,15,24-25,27,36-37H,6,10,14,16-17H2,1H3,(H,33,39)(H,34,38)/t24-,25-,27-/m0/s1
InChIKeyGWPXAMVNALBXSR-KLJDGLGGSA-N
MW551.59 g/mol
LogP2.99
Rot. Bonds9

About (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 71220912) has the molecular formula C30H31F2N3O5 and a molecular weight of 551.59 g/mol. Its IUPAC name is (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID71220912
Molecular FormulaC30H31F2N3O5
Molecular Weight551.59 g/mol
Exact Mass551.22
IUPAC Name(2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C30H31F2N3O5/c1-18-21(9-5-11-26(18)36)28(38)34-24(16-19-7-3-2-4-8-19)27(37)30(40)35-14-6-10-25(35)29(39)33-17-20-12-13-22(31)23(32)15-20/h2-5,7-9,11-13,15,24-25,27,36-37H,6,10,14,16-17H2,1H3,(H,33,39)(H,34,38)/t24-,25-,27-/m0/s1
InChIKeyGWPXAMVNALBXSR-KLJDGLGGSA-N
XLogP2.99
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682271
(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide
CID 142194932
4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 21042800
4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 143016739
(2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 71209568
(2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 71209571
(2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682082
(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 11627140
(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 11635741
N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043005
4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 21042757
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 58682387

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 71220912) is (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GWPXAMVNALBXSR-KLJDGLGGSA-N. The full InChI is InChI=1S/C30H31F2N3O5/c1-18-21(9-5-11-26(18)36)28(38)34-24(16-19-7-3-2-4-8-19)27(37)30(40)35-14-6-10-25(35)29(39)33-17-20-12-13-22(31)23(32)15-20/h2-5,7-9,11-13,15,24-25,27,36-37H,6,10,14,16-17H2,1H3,(H,33,39)(H,34,38)/t24-,25-,27-/m0/s1.
What are the key properties of (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-difluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71220912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).