(4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide

C29H35F2N7O4 — CID 507675

IUPAC(4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H](O)C(=O)N1C[C@H](c2ccccc2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C29H35F2N7O4/c1-17(2)25(39)29(42)38-16-21(19-6-4-3-5-7-19)14-23(38)28(41)33-22(15-24(30)31)27(40)32-13-12-18-8-10-20(11-9-18)26-34-36-37-35-26/h3-11,17,21-25,39H,12-16H2,1-2H3,(H,32,40)(H,33,41)(H,34,35,36,37)/t21-,22+,23?,25+/m1/s1
InChIKeyJHVOOENAXNIJSN-XLINIJFUSA-N
MW583.64 g/mol
LogP2.07
Rot. Bonds12

About (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide

(4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 507675) has the molecular formula C29H35F2N7O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID507675
Molecular FormulaC29H35F2N7O4
Molecular Weight583.64 g/mol
Exact Mass583.27
IUPAC Name(4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCC(C)[C@H](O)C(=O)N1C[C@H](c2ccccc2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C29H35F2N7O4/c1-17(2)25(39)29(42)38-16-21(19-6-4-3-5-7-19)14-23(38)28(41)33-22(15-24(30)31)27(40)32-13-12-18-8-10-20(11-9-18)26-34-36-37-35-26/h3-11,17,21-25,39H,12-16H2,1-2H3,(H,32,40)(H,33,41)(H,34,35,36,37)/t21-,22+,23?,25+/m1/s1
InChIKeyJHVOOENAXNIJSN-XLINIJFUSA-N
XLogP2.07
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide (CID 507675) is (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide is CC(C)[C@H](O)C(=O)N1C[C@H](c2ccccc2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is JHVOOENAXNIJSN-XLINIJFUSA-N. The full InChI is InChI=1S/C29H35F2N7O4/c1-17(2)25(39)29(42)38-16-21(19-6-4-3-5-7-19)14-23(38)28(41)33-22(15-24(30)31)27(40)32-13-12-18-8-10-20(11-9-18)26-34-36-37-35-26/h3-11,17,21-25,39H,12-16H2,1-2H3,(H,32,40)(H,33,41)(H,34,35,36,37)/t21-,22+,23?,25+/m1/s1.
What are the key properties of (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide?
(4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 583.64 g/mol, XLogP of 2.07, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 507675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).