(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid

C29H35N3O7 — CID 70070844

IUPAC(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N(C(=O)C(=O)C1CCCN1)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H35N3O7/c1-19(2)16-24(28(36)37)32(27(35)25(33)22-14-9-15-30-22)26(34)23(17-20-10-5-3-6-11-20)31-29(38)39-18-21-12-7-4-8-13-21/h3-8,10-13,19,22-24,30H,9,14-18H2,1-2H3,(H,31,38)(H,36,37)/t22?,23?,24-/m1/s1
InChIKeyXNOSMJNESHUQKS-KXTRFFEISA-N
MW537.61 g/mol
LogP2.70
Rot. Bonds12

About (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid

(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid (PubChem CID 70070844) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
PubChem CID70070844
Molecular FormulaC29H35N3O7
Molecular Weight537.61 g/mol
Exact Mass537.25
IUPAC Name(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N(C(=O)C(=O)C1CCCN1)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H35N3O7/c1-19(2)16-24(28(36)37)32(27(35)25(33)22-14-9-15-30-22)26(34)23(17-20-10-5-3-6-11-20)31-29(38)39-18-21-12-7-4-8-13-21/h3-8,10-13,19,22-24,30H,9,14-18H2,1-2H3,(H,31,38)(H,36,37)/t22?,23?,24-/m1/s1
InChIKeyXNOSMJNESHUQKS-KXTRFFEISA-N
XLogP2.70
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 70070845
2-[[2-(phenylmethoxycarbonylamino)acetyl]-(pyrrolidine-2-carbonyl)amino]propanoic acid
CID 67827713
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
CID 67335724
CID 67335724
benzyl N-(1-piperidin-2-ylethyl)carbamate
CID 84710780
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride
CID 158388388

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid (CID 70070844) is (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid is CC(C)C[C@H](C(=O)O)N(C(=O)C(=O)C1CCCN1)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
The InChIKey is XNOSMJNESHUQKS-KXTRFFEISA-N. The full InChI is InChI=1S/C29H35N3O7/c1-19(2)16-24(28(36)37)32(27(35)25(33)22-14-9-15-30-22)26(34)23(17-20-10-5-3-6-11-20)31-29(38)39-18-21-12-7-4-8-13-21/h3-8,10-13,19,22-24,30H,9,14-18H2,1-2H3,(H,31,38)(H,36,37)/t22?,23?,24-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid has a molecular weight of 537.61 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2-oxo-2-pyrrolidin-2-ylacetyl)-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 70070844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).