(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide

C20H31N6O5+ — CID 87353709

IUPAC(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide
SMILESCc1cc(NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C20H30N6O5/c1-13-9-17(24-23-13)22-20(30)26(8-4-7-16(26)18(21)28)19(29)15(11-25(31)12-27)10-14-5-2-3-6-14/h9,12,14-16,31H,2-8,10-11H2,1H3,(H3-,21,22,23,24,28,30)/p+1/t15-,16+,26?/m1/s1
InChIKeyQPQKFRMZAYFNHX-VJEJKANCSA-O
MW435.51 g/mol
LogP1.29
Rot. Bonds8

About (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87353709) has the molecular formula C20H31N6O5+ and a molecular weight of 435.51 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87353709
Molecular FormulaC20H31N6O5+
Molecular Weight435.51 g/mol
Exact Mass435.24
IUPAC Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide
SMILESCc1cc(NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C20H30N6O5/c1-13-9-17(24-23-13)22-20(30)26(8-4-7-16(26)18(21)28)19(29)15(11-25(31)12-27)10-14-5-2-3-6-14/h9,12,14-16,31H,2-8,10-11H2,1H3,(H3-,21,22,23,24,28,30)/p+1/t15-,16+,26?/m1/s1
InChIKeyQPQKFRMZAYFNHX-VJEJKANCSA-O
XLogP1.29
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.29
H-Bond Donors ≤ 54
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

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-2-carboxamide
CID 16035512
(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-2-carboxamide
CID 88927987
(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-2-methyl-N-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidin-1-ium-1-carboxamide
CID 91001904
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 47038589
2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519344
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519345
N-(5-methyl-1H-pyrazol-3-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893114
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[5-(2-methylcyclopropyl)-1H-pyrazol-3-yl]propanamide
CID 121563532
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[5-[(1S,2R)-2-methylcyclopropyl]-1H-pyrazol-3-yl]propanamide
CID 124627537
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[5-[(1S,2S)-2-methylcyclopropyl]-1H-pyrazol-3-yl]propanamide
CID 124627538
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[5-[(1R,2R)-2-methylcyclopropyl]-1H-pyrazol-3-yl]propanamide
CID 124627539
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[5-[(1R,2S)-2-methylcyclopropyl]-1H-pyrazol-3-yl]propanamide
CID 124627540

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide (CID 87353709) is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide is Cc1cc(NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C(N)=O)n[nH]1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is QPQKFRMZAYFNHX-VJEJKANCSA-O. The full InChI is InChI=1S/C20H30N6O5/c1-13-9-17(24-23-13)22-20(30)26(8-4-7-16(26)18(21)28)19(29)15(11-25(31)12-27)10-14-5-2-3-6-14/h9,12,14-16,31H,2-8,10-11H2,1H3,(H3-,21,22,23,24,28,30)/p+1/t15-,16+,26?/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide?
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 435.51 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87353709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).