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

C23H42N5O5+ — CID 91120289

IUPAC(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESCCN(CC)CCNC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C
InChIInChI=1S/C23H41N5O5/c1-4-26(5-2)13-12-24-22(31)25-23(32)28(14-8-9-18(28)3)21(30)20(16-27(33)17-29)15-19-10-6-7-11-19/h17-20,33H,4-16H2,1-3H3,(H-,24,25,31,32)/p+1/t18-,20-,28?/m1/s1
InChIKeyUQUABRNZABWEGN-UOEAOTCZSA-O
MW468.62 g/mol
LogP2.32
Rot. Bonds11

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

(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91120289) has the molecular formula C23H42N5O5+ and a molecular weight of 468.62 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91120289
Molecular FormulaC23H42N5O5+
Molecular Weight468.62 g/mol
Exact Mass468.32
IUPAC Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESCCN(CC)CCNC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C
InChIInChI=1S/C23H41N5O5/c1-4-26(5-2)13-12-24-22(31)25-23(32)28(14-8-9-18(28)3)21(30)20(16-27(33)17-29)15-19-10-6-7-11-19/h17-20,33H,4-16H2,1-3H3,(H-,24,25,31,32)/p+1/t18-,20-,28?/m1/s1
InChIKeyUQUABRNZABWEGN-UOEAOTCZSA-O
XLogP2.32
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91120289) is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide is CCN(CC)CCNC(=O)NC(=O)[N+]1(C(=O)[C@H](CC2CCCC2)CN(O)C=O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is UQUABRNZABWEGN-UOEAOTCZSA-O. The full InChI is InChI=1S/C23H41N5O5/c1-4-26(5-2)13-12-24-22(31)25-23(32)28(14-8-9-18(28)3)21(30)20(16-27(33)17-29)15-19-10-6-7-11-19/h17-20,33H,4-16H2,1-3H3,(H-,24,25,31,32)/p+1/t18-,20-,28?/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(diethylamino)ethylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91120289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).