(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C30H38N6O5 — CID 163300687

IUPAC(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOCc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
InChIInChI=1S/C30H38N6O5/c1-30(2,3)26(36-16-22(18-41-4)33-34-36)29(40)35-17-23(37)15-25(35)28(39)32-24(27(31)38)14-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,16,23-26,37H,14-15,17-18H2,1-4H3,(H2,31,38)(H,32,39)/t23-,24-,25+,26-/m1/s1
InChIKeyKNYWAKZMVVONRX-FXSWLTOZSA-N
MW562.67 g/mol
LogP1.85
Rot. Bonds10

About (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 163300687) has the molecular formula C30H38N6O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID163300687
Molecular FormulaC30H38N6O5
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOCc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
InChIInChI=1S/C30H38N6O5/c1-30(2,3)26(36-16-22(18-41-4)33-34-36)29(40)35-17-23(37)15-25(35)28(39)32-24(27(31)38)14-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,16,23-26,37H,14-15,17-18H2,1-4H3,(H2,31,38)(H,32,39)/t23-,24-,25+,26-/m1/s1
InChIKeyKNYWAKZMVVONRX-FXSWLTOZSA-N
XLogP1.85
TPSA152.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

WO2022103411, Example S11
CID 163300723
WO2022103411, Example S9
CID 164607739
WO2022103411, Example S31
CID 164607744
WO2022103411, Example S17
CID 163300628
WO2022103411, Example S16
CID 163300658
WO2022103411, Example S41
CID 163300589
WO2022103411, Example S43
CID 163300703
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(naphthalen-2-ylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166632748
(2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300522
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4,5-dimethyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300533
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300568
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300673

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 163300687) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is COCc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1.
What is the InChIKey of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KNYWAKZMVVONRX-FXSWLTOZSA-N. The full InChI is InChI=1S/C30H38N6O5/c1-30(2,3)26(36-16-22(18-41-4)33-34-36)29(40)35-17-23(37)15-25(35)28(39)32-24(27(31)38)14-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,16,23-26,37H,14-15,17-18H2,1-4H3,(H2,31,38)(H,32,39)/t23-,24-,25+,26-/m1/s1.
What are the key properties of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 562.67 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-hydroxy-1-[(2S)-2-[4-(methoxymethyl)triazol-1-yl]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163300687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).