(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C29H35N5O4 — CID 177375072

IUPAC(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cnn([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)c1
InChIInChI=1S/C29H35N5O4/c1-18(2)26(34-16-19(3)15-31-34)29(38)33-17-23(35)14-25(33)28(37)32-24(27(30)36)13-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,15-16,18,23-26,35H,13-14,17H2,1-3H3,(H2,30,36)(H,32,37)/t23-,24-,25+,26+/m1/s1
InChIKeyPZPFCMAJCOTLEM-XPGKHFPBSA-N
MW517.63 g/mol
LogP2.23
Rot. Bonds9

About (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177375072) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]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)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID177375072
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cnn([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)c1
InChIInChI=1S/C29H35N5O4/c1-18(2)26(34-16-19(3)15-31-34)29(38)33-17-23(35)14-25(33)28(37)32-24(27(30)36)13-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,15-16,18,23-26,35H,13-14,17H2,1-3H3,(H2,30,36)(H,32,37)/t23-,24-,25+,26+/m1/s1
InChIKeyPZPFCMAJCOTLEM-XPGKHFPBSA-N
XLogP2.23
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]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)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177375072) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]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)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]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)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cnn([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)c1.
What is the InChIKey of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PZPFCMAJCOTLEM-XPGKHFPBSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-18(2)26(34-16-19(3)15-31-34)29(38)33-17-23(35)14-25(33)28(37)32-24(27(30)36)13-20-9-11-22(12-10-20)21-7-5-4-6-8-21/h4-12,15-16,18,23-26,35H,13-14,17H2,1-3H3,(H2,30,36)(H,32,37)/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)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177375072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).