(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

C32H40N6O4 — CID 163300682

IUPAC(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIInChI=1S/C32H40N6O4/c1-4-32(2,3)28(38-19-26(35-36-38)23-14-15-23)31(42)37-18-24(39)17-27(37)30(41)34-25(29(33)40)16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,19,23-25,27-28,39H,4,14-18H2,1-3H3,(H2,33,40)(H,34,41)/t24-,25-,27+,28-/m1/s1
InChIKeyYANFJUZPCPHVNG-QKBZBAIHSA-N
MW572.71 g/mol
LogP2.97
Rot. Bonds11

About (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163300682) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163300682
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIInChI=1S/C32H40N6O4/c1-4-32(2,3)28(38-19-26(35-36-38)23-14-15-23)31(42)37-18-24(39)17-27(37)30(41)34-25(29(33)40)16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,19,23-25,27-28,39H,4,14-18H2,1-3H3,(H2,33,40)(H,34,41)/t24-,25-,27+,28-/m1/s1
InChIKeyYANFJUZPCPHVNG-QKBZBAIHSA-N
XLogP2.97
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 14a
CID 44237047
WO2022103411, Example S10
CID 163300687
WO2022103411, Example S11
CID 163300723
WO2022103411, Example S9
CID 164607739
WO2022103411, Example S31
CID 164607744
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[4-(4-phenylphenyl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 44449415
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[4-(3-phenylpropyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 86763277
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[1-(8-phenyloctyl)triazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 168285900
WO2022103411, Example S17
CID 163300628
WO2022103411, Example S16
CID 163300658
WO2022103411, Example S41
CID 163300589
WO2022103411, Example S43
CID 163300703

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163300682) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is CCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is YANFJUZPCPHVNG-QKBZBAIHSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-4-32(2,3)28(38-19-26(35-36-38)23-14-15-23)31(42)37-18-24(39)17-27(37)30(41)34-25(29(33)40)16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,19,23-25,27-28,39H,4,14-18H2,1-3H3,(H2,33,40)(H,34,41)/t24-,25-,27+,28-/m1/s1.
What are the key properties of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163300682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).