(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

C21H33N6O5+ — CID 91001904

IUPAC(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
SMILESCc1cc(NC(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)n[nH]1
InChIInChI=1S/C21H32N6O5/c1-14-10-18(25-24-14)22-20(30)23-21(31)27(9-5-6-15(27)2)19(29)17(12-26(32)13-28)11-16-7-3-4-8-16/h10,13,15-17,32H,3-9,11-12H2,1-2H3,(H2-,22,23,24,25,30,31)/p+1/t15-,17-,27?/m1/s1
InChIKeyUBTJXTNZMWDPOO-HFDYTGONSA-O
MW449.53 g/mol
LogP2.53
Rot. Bonds7

About (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

(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 (PubChem CID 91001904) has the molecular formula C21H33N6O5+ and a molecular weight of 449.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91001904
Molecular FormulaC21H33N6O5+
Molecular Weight449.53 g/mol
Exact Mass449.25
IUPAC Name(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
SMILESCc1cc(NC(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)n[nH]1
InChIInChI=1S/C21H32N6O5/c1-14-10-18(25-24-14)22-20(30)23-21(31)27(9-5-6-15(27)2)19(29)17(12-26(32)13-28)11-16-7-3-4-8-16/h10,13,15-17,32H,3-9,11-12H2,1-2H3,(H2-,22,23,24,25,30,31)/p+1/t15-,17-,27?/m1/s1
InChIKeyUBTJXTNZMWDPOO-HFDYTGONSA-O
XLogP2.53
TPSA144.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.53
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-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-1-N-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-1-ium-1,2-dicarboxamide
CID 87353709
(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidine-2-carboxamide
CID 88927987
2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519345

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)NC(=O)[N+]2(C(=O)[C@H](CC3CCCC3)CN(O)C=O)CCC[C@H]2C)n[nH]1.
What is the InChIKey of (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?
The InChIKey is UBTJXTNZMWDPOO-HFDYTGONSA-O. The full InChI is InChI=1S/C21H32N6O5/c1-14-10-18(25-24-14)22-20(30)23-21(31)27(9-5-6-15(27)2)19(29)17(12-26(32)13-28)11-16-7-3-4-8-16/h10,13,15-17,32H,3-9,11-12H2,1-2H3,(H2-,22,23,24,25,30,31)/p+1/t15-,17-,27?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 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]-2-methyl-N-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91001904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).