(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide

C21H32N5O5+ — CID 87354164

IUPAC(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide
SMILESCc1cc(C(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C(N)=O)n(C)n1
InChIInChI=1S/C21H31N5O5/c1-14-10-17(24(2)23-14)21(30)26(9-5-8-18(26)19(22)28)20(29)16(12-25(31)13-27)11-15-6-3-4-7-15/h10,13,15-16,18,31H,3-9,11-12H2,1-2H3,(H-,22,28)/p+1/t16-,18+,26?/m1/s1
InChIKeyQBRGEHNXHFABOL-CNLSPJIQSA-O
MW434.52 g/mol
LogP0.90
Rot. Bonds8

About (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 87354164) has the molecular formula C21H32N5O5+ and a molecular weight of 434.52 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide
PubChem CID87354164
Molecular FormulaC21H32N5O5+
Molecular Weight434.52 g/mol
Exact Mass434.24
IUPAC Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide
SMILESCc1cc(C(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C(N)=O)n(C)n1
InChIInChI=1S/C21H31N5O5/c1-14-10-17(24(2)23-14)21(30)26(9-5-8-18(26)19(22)28)20(29)16(12-25(31)13-27)11-15-6-3-4-7-15/h10,13,15-16,18,31H,3-9,11-12H2,1-2H3,(H-,22,28)/p+1/t16-,18+,26?/m1/s1
InChIKeyQBRGEHNXHFABOL-CNLSPJIQSA-O
XLogP0.90
TPSA135.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.90
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 126736699
N,N-diethyl-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinamine
CID 70762442
N-{(3S*,4R*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}acetamide
CID 70788519
(3R*,4S*)-4-cyclopropyl-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-amine
CID 72838837
(4R,8R)-8-[(1,5-dimethylpyrazole-3-carbonyl)amino]-N,N-diethyl-1-methyl-2-oxoazonane-4-carboxamide
CID 75411676
3-Cyclopentyl-N-(1-{6-methyl-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazine-2-carbonyl}piperidin-4-YL)propanamide
CID 91891258
(1S,11R)-2-(1,5-dimethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199289
(8aR,11aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201572
1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinamine
CID 72877904
1-(2-{1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone
CID 70726417
N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-1,5-dimethylpyrazole-3-carboxamide
CID 16035829
N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]-2,5-dimethylpyrazole-3-carboxamide
CID 16035930

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide (CID 87354164) is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide is Cc1cc(C(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C(N)=O)n(C)n1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is QBRGEHNXHFABOL-CNLSPJIQSA-O. The full InChI is InChI=1S/C21H31N5O5/c1-14-10-17(24(2)23-14)21(30)26(9-5-8-18(26)19(22)28)20(29)16(12-25(31)13-27)11-15-6-3-4-7-15/h10,13,15-16,18,31H,3-9,11-12H2,1-2H3,(H-,22,28)/p+1/t16-,18+,26?/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87354164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).