(2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide

C20H32FN7O4 — CID 58000608

IUPAC(2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N[C@H](C)C(=O)N(C)C)n1
InChIInChI=1S/C20H32FN7O4/c1-12(20(31)27(3)4)22-17-16(21)18(24-13(2)23-17)25-26-19(30)15(10-28(32)11-29)9-14-7-5-6-8-14/h11-12,14-15,32H,5-10H2,1-4H3,(H,26,30)(H2,22,23,24,25)/t12-,15-/m1/s1
InChIKeyCGEJLJCNHZOROZ-IUODEOHRSA-N
MW453.52 g/mol
LogP1.30
Rot. Bonds11

About (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide

(2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide (PubChem CID 58000608) has the molecular formula C20H32FN7O4 and a molecular weight of 453.52 g/mol. Its IUPAC name is (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide
PubChem CID58000608
Molecular FormulaC20H32FN7O4
Molecular Weight453.52 g/mol
Exact Mass453.25
IUPAC Name(2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide
SMILESCc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N[C@H](C)C(=O)N(C)C)n1
InChIInChI=1S/C20H32FN7O4/c1-12(20(31)27(3)4)22-17-16(21)18(24-13(2)23-17)25-26-19(30)15(10-28(32)11-29)9-14-7-5-6-8-14/h11-12,14-15,32H,5-10H2,1-4H3,(H,26,30)(H2,22,23,24,25)/t12-,15-/m1/s1
InChIKeyCGEJLJCNHZOROZ-IUODEOHRSA-N
XLogP1.30
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide?
The IUPAC name of (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide (CID 58000608) is (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide is Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N[C@H](C)C(=O)N(C)C)n1.
What is the InChIKey of (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide?
The InChIKey is CGEJLJCNHZOROZ-IUODEOHRSA-N. The full InChI is InChI=1S/C20H32FN7O4/c1-12(20(31)27(3)4)22-17-16(21)18(24-13(2)23-17)25-26-19(30)15(10-28(32)11-29)9-14-7-5-6-8-14/h11-12,14-15,32H,5-10H2,1-4H3,(H,26,30)(H2,22,23,24,25)/t12-,15-/m1/s1.
What are the key properties of (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide?
(2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 453.52 g/mol, XLogP of 1.30, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]hydrazinyl]-5-fluoro-2-methylpyrimidin-4-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 58000608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).