(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid

C27H37N3O8 — CID 131732108

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid
SMILESO=CN(C[C@@H](CC1CCCC1)C(=O)N1[C@H](C(=O)O)CCN1C(=O)OCc1ccccc1)OC1CCCCO1
InChIInChI=1S/C27H37N3O8/c31-19-28(38-24-12-6-7-15-36-24)17-22(16-20-8-4-5-9-20)25(32)30-23(26(33)34)13-14-29(30)27(35)37-18-21-10-2-1-3-11-21/h1-3,10-11,19-20,22-24H,4-9,12-18H2,(H,33,34)/t22-,23+,24?/m1/s1
InChIKeyHPAWOKGBCDZRPC-NHIDMIJISA-N
MW531.61 g/mol
LogP3.34
Rot. Bonds11

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid (PubChem CID 131732108) has the molecular formula C27H37N3O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid
PubChem CID131732108
Molecular FormulaC27H37N3O8
Molecular Weight531.61 g/mol
Exact Mass531.26
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid
SMILESO=CN(C[C@@H](CC1CCCC1)C(=O)N1[C@H](C(=O)O)CCN1C(=O)OCc1ccccc1)OC1CCCCO1
InChIInChI=1S/C27H37N3O8/c31-19-28(38-24-12-6-7-15-36-24)17-22(16-20-8-4-5-9-20)25(32)30-23(26(33)34)13-14-29(30)27(35)37-18-21-10-2-1-3-11-21/h1-3,10-11,19-20,22-24H,4-9,12-18H2,(H,33,34)/t22-,23+,24?/m1/s1
InChIKeyHPAWOKGBCDZRPC-NHIDMIJISA-N
XLogP3.34
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(cyclohexylmethyl)-3-oxopropyl]-N-(oxan-2-yloxy)formamide
CID 76652351
benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate
CID 131732109
(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoic acid;N-propan-2-ylpropan-2-amine
CID 86637011
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-N-pyrimidin-2-ylpyrazolidine-3-carboxamide
CID 86706361
(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide
CID 143403622
benzyl 4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700
benzyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylbutanoyl]-1,4-diazepane-1-carboxylate
CID 58893016
1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]heptanoyl]diazinane-1,3-dicarboxylate
CID 135705270
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
N-[(2R)-2-(cyclopentylmethyl)-3-oxo-3-[2-(2-phenylacetyl)pyrazolidin-1-yl]propyl]-N-hydroxyformamide
CID 56683894
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
1-O-benzyl 3-O-tert-butyl (3S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]decanoyl]diazinane-1,3-dicarboxylate
CID 10746669

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid (CID 131732108) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid is O=CN(C[C@@H](CC1CCCC1)C(=O)N1[C@H](C(=O)O)CCN1C(=O)OCc1ccccc1)OC1CCCCO1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid?
The InChIKey is HPAWOKGBCDZRPC-NHIDMIJISA-N. The full InChI is InChI=1S/C27H37N3O8/c31-19-28(38-24-12-6-7-15-36-24)17-22(16-20-8-4-5-9-20)25(32)30-23(26(33)34)13-14-29(30)27(35)37-18-21-10-2-1-3-11-21/h1-3,10-11,19-20,22-24H,4-9,12-18H2,(H,33,34)/t22-,23+,24?/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid has a molecular weight of 531.61 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(oxan-2-yloxy)amino]propanoyl]-1-phenylmethoxycarbonylpyrazolidine-3-carboxylic acid is sourced from PubChem (CID 131732108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).