(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C29H34N4O5 — CID 177375069

IUPAC(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([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)on1
InChIInChI=1S/C29H34N4O5/c1-17(2)26(25-13-18(3)32-38-25)29(37)33-16-22(34)15-24(33)28(36)31-23(27(30)35)14-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-13,17,22-24,26,34H,14-16H2,1-3H3,(H2,30,35)(H,31,36)/t22-,23-,24+,26-/m1/s1
InChIKeyOHUSKODDCGFOMQ-QJXQVQFTSA-N
MW518.61 g/mol
LogP2.56
Rot. Bonds9

About (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177375069) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-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-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID177375069
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([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)on1
InChIInChI=1S/C29H34N4O5/c1-17(2)26(25-13-18(3)32-38-25)29(37)33-16-22(34)15-24(33)28(36)31-23(27(30)35)14-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-13,17,22-24,26,34H,14-16H2,1-3H3,(H2,30,35)(H,31,36)/t22-,23-,24+,26-/m1/s1
InChIKeyOHUSKODDCGFOMQ-QJXQVQFTSA-N
XLogP2.56
TPSA138.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.56
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-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-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-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177375069) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-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-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-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-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([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)on1.
What is the InChIKey of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OHUSKODDCGFOMQ-QJXQVQFTSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-17(2)26(25-13-18(3)32-38-25)29(37)33-16-22(34)15-24(33)28(36)31-23(27(30)35)14-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-13,17,22-24,26,34H,14-16H2,1-3H3,(H2,30,35)(H,31,36)/t22-,23-,24+,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-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 2.56, 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-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177375069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).