(4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide

C29H33F4N7O4 — CID 507677

IUPAC(4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-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)NCCc1c(F)cc(-c2nn[nH]n2)cc1F
InChIInChI=1S/C29H33F4N7O4/c1-15(2)25(41)29(44)40-14-18(16-6-4-3-5-7-16)12-23(40)28(43)35-22(13-24(32)33)27(42)34-9-8-19-20(30)10-17(11-21(19)31)26-36-38-39-37-26/h3-7,10-11,15,18,22-25,41H,8-9,12-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,37,38,39)/t18-,22+,23?,25+/m1/s1
InChIKeyVUMYCVLUMPJGGR-URVYHALTSA-N
MW619.62 g/mol
LogP2.35
Rot. Bonds12

About (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide

(4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 507677) has the molecular formula C29H33F4N7O4 and a molecular weight of 619.62 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID507677
Molecular FormulaC29H33F4N7O4
Molecular Weight619.62 g/mol
Exact Mass619.25
IUPAC Name(4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-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)NCCc1c(F)cc(-c2nn[nH]n2)cc1F
InChIInChI=1S/C29H33F4N7O4/c1-15(2)25(41)29(44)40-14-18(16-6-4-3-5-7-16)12-23(40)28(43)35-22(13-24(32)33)27(42)34-9-8-19-20(30)10-17(11-21(19)31)26-36-38-39-37-26/h3-7,10-11,15,18,22-25,41H,8-9,12-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,37,38,39)/t18-,22+,23?,25+/m1/s1
InChIKeyVUMYCVLUMPJGGR-URVYHALTSA-N
XLogP2.35
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.62
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797060
isobutyl N-[(1S)-1-[(2S,4S)-4-cyclohexyl-2-[[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 507644
(S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-3-(4-(2H-tetrazol-5-yl)phenyl)-2-acetamidopropanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-5-amino-5-oxopentanamido)-3-hydroxybutanamido)-3-methylbutanoic acid
CID 44432283
(2S)-N-[(1S,2S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S)-1-[(2S)-2-[(2S)-2-acetamido-3-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]propanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}pentanediamide
CID 24768179
Ac-Phe(tetrazol-5-yl)(tetrazol-5-yl)-Leu-D-Pro-Gln-Thr-Val-NH2
CID 44372270
isobutyl N-[(1S)-1-[(2S,4S)-2-[[(1S)-3,3-difluoro-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]propyl]carbamoyl]-4-phenyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 507608
isobutyl N-[(1S)-1-[(2S,4S)-2-[[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-4-phenyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 507643
(4S)-N-[(1S)-3,3-difluoro-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]propyl]-1-[(2S)-2-hydroxy-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carboxamide
CID 507675
N-[(4R)-7-fluoro-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864258
(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidin-1-ium-2-carboxamide
CID 58715218
(4S)-4-cyclohexyl-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 58715219
2-methylpropyl N-[(2S)-1-[(4S)-4-cyclohexyl-2-[[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58715234

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide (CID 507677) is (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-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)NCCc1c(F)cc(-c2nn[nH]n2)cc1F.
What is the InChIKey of (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is VUMYCVLUMPJGGR-URVYHALTSA-N. The full InChI is InChI=1S/C29H33F4N7O4/c1-15(2)25(41)29(44)40-14-18(16-6-4-3-5-7-16)12-23(40)28(43)35-22(13-24(32)33)27(42)34-9-8-19-20(30)10-17(11-21(19)31)26-36-38-39-37-26/h3-7,10-11,15,18,22-25,41H,8-9,12-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,37,38,39)/t18-,22+,23?,25+/m1/s1.
What are the key properties of (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide?
(4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 619.62 g/mol, XLogP of 2.35, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 507677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).