(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide

C24H43N4O7+ — CID 91424458

IUPAC(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESCCOC(CCNC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C)OCC
InChIInChI=1S/C24H42N4O7/c1-4-34-21(35-5-2)12-13-25-23(31)26-24(32)28(14-8-9-18(28)3)22(30)20(16-27(33)17-29)15-19-10-6-7-11-19/h17-21,33H,4-16H2,1-3H3,(H-,25,26,31,32)/p+1/t18-,20-,28?/m1/s1
InChIKeyOEBZFHVMAVRPMD-UOEAOTCZSA-O
MW499.63 g/mol
LogP2.76
Rot. Bonds13

About (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91424458) has the molecular formula C24H43N4O7+ and a molecular weight of 499.63 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91424458
Molecular FormulaC24H43N4O7+
Molecular Weight499.63 g/mol
Exact Mass499.31
IUPAC Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESCCOC(CCNC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C)OCC
InChIInChI=1S/C24H42N4O7/c1-4-34-21(35-5-2)12-13-25-23(31)26-24(32)28(14-8-9-18(28)3)22(30)20(16-27(33)17-29)15-19-10-6-7-11-19/h17-21,33H,4-16H2,1-3H3,(H-,25,26,31,32)/p+1/t18-,20-,28?/m1/s1
InChIKeyOEBZFHVMAVRPMD-UOEAOTCZSA-O
XLogP2.76
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91424458) is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide is CCOC(CCNC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C)OCC.
What is the InChIKey of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is OEBZFHVMAVRPMD-UOEAOTCZSA-O. The full InChI is InChI=1S/C24H42N4O7/c1-4-34-21(35-5-2)12-13-25-23(31)26-24(32)28(14-8-9-18(28)3)22(30)20(16-27(33)17-29)15-19-10-6-7-11-19/h17-21,33H,4-16H2,1-3H3,(H-,25,26,31,32)/p+1/t18-,20-,28?/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 2.76, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91424458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).