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

C35H40N6O4 — CID 163300723

IUPAC(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(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(Cc2ccccc2)nn1
InChIInChI=1S/C35H40N6O4/c1-35(2,3)31(41-21-27(38-39-41)18-23-10-6-4-7-11-23)34(45)40-22-28(42)20-30(40)33(44)37-29(32(36)43)19-24-14-16-26(17-15-24)25-12-8-5-9-13-25/h4-17,21,28-31,42H,18-20,22H2,1-3H3,(H2,36,43)(H,37,44)/t28-,29-,30+,31-/m1/s1
InChIKeyCVCDUVOUMONHJI-LTXXGDHTSA-N
MW608.74 g/mol
LogP3.30
Rot. Bonds10

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

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163300723) has the molecular formula C35H40N6O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-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-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163300723
Molecular FormulaC35H40N6O4
Molecular Weight608.74 g/mol
Exact Mass608.31
IUPAC Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(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(Cc2ccccc2)nn1
InChIInChI=1S/C35H40N6O4/c1-35(2,3)31(41-21-27(38-39-41)18-23-10-6-4-7-11-23)34(45)40-22-28(42)20-30(40)33(44)37-29(32(36)43)19-24-14-16-26(17-15-24)25-12-8-5-9-13-25/h4-17,21,28-31,42H,18-20,22H2,1-3H3,(H2,36,43)(H,37,44)/t28-,29-,30+,31-/m1/s1
InChIKeyCVCDUVOUMONHJI-LTXXGDHTSA-N
XLogP3.30
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 53.30
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-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-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

WO2022103411, Example S10
CID 163300687
WO2022103411, Example S9
CID 164607739
WO2022103411, Example S31
CID 164607744
(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
WO2022103411, Example S17
CID 163300628
WO2022103411, Example S16
CID 163300658
WO2022103411, Example S41
CID 163300589
WO2022103411, Example S43
CID 163300703
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[4-(4-phenylbutyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 122180706
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[4-(2-phenylethyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 87055830
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(4-benzyltriazol-1-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 122180705
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9S,12S,15S,18S,21S)-21-amino-15,18-bis(4-aminobutyl)-12-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-9-propan-2-yl-1,4,7,10,13,16,19,24,25-nonazabicyclo[21.2.1]hexacosa-23(26),24-diene-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 162673865

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-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-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-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163300723) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-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-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-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-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(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(Cc2ccccc2)nn1.
What is the InChIKey of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is CVCDUVOUMONHJI-LTXXGDHTSA-N. The full InChI is InChI=1S/C35H40N6O4/c1-35(2,3)31(41-21-27(38-39-41)18-23-10-6-4-7-11-23)34(45)40-22-28(42)20-30(40)33(44)37-29(32(36)43)19-24-14-16-26(17-15-24)25-12-8-5-9-13-25/h4-17,21,28-31,42H,18-20,22H2,1-3H3,(H2,36,43)(H,37,44)/t28-,29-,30+,31-/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-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 608.74 g/mol, XLogP of 3.30, 10 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-benzyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163300723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).