(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C28H34ClFN4O5 — CID 177375008

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C28H34ClFN4O5/c1-15(35)32-24(28(2,3)4)27(39)34-14-19(36)13-23(34)26(38)33-22(25(31)37)11-16-5-7-17(8-6-16)18-9-10-21(30)20(29)12-18/h5-10,12,19,22-24,36H,11,13-14H2,1-4H3,(H2,31,37)(H,32,35)(H,33,38)/t19-,22-,23+,24-/m1/s1
InChIKeyGUKNUEUZZWTGKC-OUJCMCIWSA-N
MW561.05 g/mol
LogP2.17
Rot. Bonds8

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177375008) has the molecular formula C28H34ClFN4O5 and a molecular weight of 561.05 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID177375008
Molecular FormulaC28H34ClFN4O5
Molecular Weight561.05 g/mol
Exact Mass560.22
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C28H34ClFN4O5/c1-15(35)32-24(28(2,3)4)27(39)34-14-19(36)13-23(34)26(38)33-22(25(31)37)11-16-5-7-17(8-6-16)18-9-10-21(30)20(29)12-18/h5-10,12,19,22-24,36H,11,13-14H2,1-4H3,(H2,31,37)(H,32,35)(H,33,38)/t19-,22-,23+,24-/m1/s1
InChIKeyGUKNUEUZZWTGKC-OUJCMCIWSA-N
XLogP2.17
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.05
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3r,4r,5s)-3-(3-Chlorophenyl)-4-(4-Chlorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 45139212
(3s,4r,5s)-3-(3-Chloro-2-Fluorophenyl)-4-(4-Chloro-2-Fluorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 59249286
(2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chlorophenyl)propanoyl]pyrrolidine-2-yl)carbonyl-N-(4-piperidinylmethyl)pyrrolidine-2-carboxamide
CID 16086066
(2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chlorophenyl)propanoyl]pyrrolidine-2-yl)carbonyl-N-(4-piperidinylethyl)pyrrolidine-2-carboxamide
CID 16086005
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225559
(2R,3S,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90667274
Ac-Gly(tBu)-Hyp-D-Bip-NH2
CID 171392544
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225442
Ac-Gly(tBu)-Hyp-D-Phe-NH2
CID 177374996
Ac-Gly(tBu)-Hyp-D-Phe(4-Me)-NH2
CID 177374997
Ac-Gly(tBu)-Hyp-D-Phe(4-Cl)-NH2
CID 177374999
Ac-Gly(tBu)-Hyp-D-Phe(4-tBu)-NH2
CID 177375002

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177375008) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(N)=O)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is GUKNUEUZZWTGKC-OUJCMCIWSA-N. The full InChI is InChI=1S/C28H34ClFN4O5/c1-15(35)32-24(28(2,3)4)27(39)34-14-19(36)13-23(34)26(38)33-22(25(31)37)11-16-5-7-17(8-6-16)18-9-10-21(30)20(29)12-18/h5-10,12,19,22-24,36H,11,13-14H2,1-4H3,(H2,31,37)(H,32,35)(H,33,38)/t19-,22-,23+,24-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 561.05 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177375008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).