N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide

C21H33N5O5 — CID 88927964

IUPACN-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide
SMILESCC1=NN(C)C(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C21H33N5O5/c1-14-10-18(24(2)23-14)20(29)22-19(28)17-8-5-9-26(17)21(30)16(12-25(31)13-27)11-15-6-3-4-7-15/h13,15-18,31H,3-12H2,1-2H3,(H,22,28,29)/t16-,17+,18?/m1/s1
InChIKeyOFLCLXSKZZKEFX-DVKDBIPTSA-N
MW435.53 g/mol
LogP0.74
Rot. Bonds8

About N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide

N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide (PubChem CID 88927964) has the molecular formula C21H33N5O5 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide
PubChem CID88927964
Molecular FormulaC21H33N5O5
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC NameN-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide
SMILESCC1=NN(C)C(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C21H33N5O5/c1-14-10-18(24(2)23-14)20(29)22-19(28)17-8-5-9-26(17)21(30)16(12-25(31)13-27)11-15-6-3-4-7-15/h13,15-18,31H,3-12H2,1-2H3,(H,22,28,29)/t16-,17+,18?/m1/s1
InChIKeyOFLCLXSKZZKEFX-DVKDBIPTSA-N
XLogP0.74
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide (CID 88927964) is N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide is CC1=NN(C)C(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1.
What is the InChIKey of N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is OFLCLXSKZZKEFX-DVKDBIPTSA-N. The full InChI is InChI=1S/C21H33N5O5/c1-14-10-18(24(2)23-14)20(29)22-19(28)17-8-5-9-26(17)21(30)16(12-25(31)13-27)11-15-6-3-4-7-15/h13,15-18,31H,3-12H2,1-2H3,(H,22,28,29)/t16-,17+,18?/m1/s1.
What are the key properties of N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide?
N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethyl-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 88927964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).