(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide

C24H33N3O5 — CID 143403622

IUPAC(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(C=O)OCc1ccccc1
InChIInChI=1S/C24H33N3O5/c1-18(29)25-23(30)22-12-7-13-27(22)24(31)21(14-19-8-5-6-9-19)15-26(17-28)32-16-20-10-3-2-4-11-20/h2-4,10-11,17,19,21-22H,5-9,12-16H2,1H3,(H,25,29,30)/t21-,22+/m1/s1
InChIKeyJJEHRRPCANMFMH-YADHBBJMSA-N
MW443.54 g/mol
LogP2.43
Rot. Bonds10

About (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 143403622) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID143403622
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(C=O)OCc1ccccc1
InChIInChI=1S/C24H33N3O5/c1-18(29)25-23(30)22-12-7-13-27(22)24(31)21(14-19-8-5-6-9-19)15-26(17-28)32-16-20-10-3-2-4-11-20/h2-4,10-11,17,19,21-22H,5-9,12-16H2,1H3,(H,25,29,30)/t21-,22+/m1/s1
InChIKeyJJEHRRPCANMFMH-YADHBBJMSA-N
XLogP2.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]hexanoyl]-N-(6-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
CID 58763267
N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]pyridine-4-carboxamide
CID 87353973
N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122699037
N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide
CID 88927964
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2R)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
CID 86636953
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
CID 86636951
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
N-[(2R)-2-(cyclopentylmethyl)-3-[2-[6-(4-ethylpiperazin-1-yl)-5-fluoro-2-methoxypyrimidin-4-yl]hydrazinyl]-3-oxopropyl]-N-phenylmethoxyformamide
CID 86636936
benzyl (2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylmethoxybutanoate
CID 88754212
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053

Frequently Asked Questions

What is the IUPAC name of (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide (CID 143403622) is (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide is CC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(C=O)OCc1ccccc1.
What is the InChIKey of (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JJEHRRPCANMFMH-YADHBBJMSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-18(29)25-23(30)22-12-7-13-27(22)24(31)21(14-19-8-5-6-9-19)15-26(17-28)32-16-20-10-3-2-4-11-20/h2-4,10-11,17,19,21-22H,5-9,12-16H2,1H3,(H,25,29,30)/t21-,22+/m1/s1.
What are the key properties of (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143403622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).