(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C24H35N4O6+ — CID 90714141

IUPAC(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESCOc1ccc(NC(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)cc1
InChIInChI=1S/C24H34N4O6/c1-17-6-5-13-28(17,22(30)19(15-27(33)16-29)14-18-7-3-4-8-18)24(32)26-23(31)25-20-9-11-21(34-2)12-10-20/h9-12,16-19,33H,3-8,13-15H2,1-2H3,(H-,25,26,31,32)/p+1/t17-,19-,28?/m1/s1
InChIKeyPOQDFHGCFICSBK-QJJZCCJWSA-O
MW475.57 g/mol
LogP3.51
Rot. Bonds8

About (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 90714141) has the molecular formula C24H35N4O6+ and a molecular weight of 475.57 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID90714141
Molecular FormulaC24H35N4O6+
Molecular Weight475.57 g/mol
Exact Mass475.26
IUPAC Name(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESCOc1ccc(NC(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)cc1
InChIInChI=1S/C24H34N4O6/c1-17-6-5-13-28(17,22(30)19(15-27(33)16-29)14-18-7-3-4-8-18)24(32)26-23(31)25-20-9-11-21(34-2)12-10-20/h9-12,16-19,33H,3-8,13-15H2,1-2H3,(H-,25,26,31,32)/p+1/t17-,19-,28?/m1/s1
InChIKeyPOQDFHGCFICSBK-QJJZCCJWSA-O
XLogP3.51
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.51
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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Related Compounds

(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3,3-diethoxypropylcarbamoyl)-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91424458
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(2-pyridin-3-ylethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
CID 91531824
(2R)-N-(3-cyanobenzoyl)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90888896
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-(oxolan-2-ylmethylcarbamoyl)pyrrolidin-1-ium-1-carboxamide
CID 91014707
[(2S)-1-methoxypropan-2-yl] N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2,3,3-trimethylpyrrolidin-1-ium-1-carbonyl]carbamate
CID 91309372
2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methoxyphenyl)diazinane-1-carboxamide
CID 56670435
(2S)-1-[(2S)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(3-methylbutanoyl)pyrrolidin-1-ium-2-carboxamide
CID 87704793
(2S)-2-[[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N,3,3-trimethylbutanamide
CID 58628941
3-cyclopentyl-N-(4-methoxyphenyl)propanamide
CID 835546
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 25188984
1-cyclopentyloxy-3-(4-methoxyphenyl)urea
CID 112551748
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
CID 66547740

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 90714141) is (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide is COc1ccc(NC(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)cc1.
What is the InChIKey of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is POQDFHGCFICSBK-QJJZCCJWSA-O. The full InChI is InChI=1S/C24H34N4O6/c1-17-6-5-13-28(17,22(30)19(15-27(33)16-29)14-18-7-3-4-8-18)24(32)26-23(31)25-20-9-11-21(34-2)12-10-20/h9-12,16-19,33H,3-8,13-15H2,1-2H3,(H-,25,26,31,32)/p+1/t17-,19-,28?/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 3.51, 8 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-[(4-methoxyphenyl)carbamoyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 90714141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).