N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide

C25H38FN5O5 — CID 91486192

IUPACN-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(NC(=O)Nc1cc(F)ccc1N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C25H38FN5O5/c1-25(2,3)22(23(33)31(16-21(32)29-35)15-17-6-4-5-7-17)28-24(34)27-19-14-18(26)8-9-20(19)30-10-12-36-13-11-30/h8-9,14,17,22,35H,4-7,10-13,15-16H2,1-3H3,(H,29,32)(H2,27,28,34)
InChIKeyKQKYFTZNGCMIPG-UHFFFAOYSA-N
MW507.61 g/mol
LogP2.72
Rot. Bonds8

About N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide

N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 91486192) has the molecular formula C25H38FN5O5 and a molecular weight of 507.61 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID91486192
Molecular FormulaC25H38FN5O5
Molecular Weight507.61 g/mol
Exact Mass507.29
IUPAC NameN-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(NC(=O)Nc1cc(F)ccc1N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C25H38FN5O5/c1-25(2,3)22(23(33)31(16-21(32)29-35)15-17-6-4-5-7-17)28-24(34)27-19-14-18(26)8-9-20(19)30-10-12-36-13-11-30/h8-9,14,17,22,35H,4-7,10-13,15-16H2,1-3H3,(H,29,32)(H2,27,28,34)
InChIKeyKQKYFTZNGCMIPG-UHFFFAOYSA-N
XLogP2.72
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (CID 91486192) is N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is CC(C)(C)C(NC(=O)Nc1cc(F)ccc1N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1.
What is the InChIKey of N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is KQKYFTZNGCMIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN5O5/c1-25(2,3)22(23(33)31(16-21(32)29-35)15-17-6-4-5-7-17)28-24(34)27-19-14-18(26)8-9-20(19)30-10-12-36-13-11-30/h8-9,14,17,22,35H,4-7,10-13,15-16H2,1-3H3,(H,29,32)(H2,27,28,34).
What are the key properties of N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 507.61 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 91486192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).