(2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide

C19H26F2N4O4 — CID 11200762

IUPAC(2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Nc1cc(F)ccc1F)C(=O)N(CC(=O)NO)CC1CCC1
InChIInChI=1S/C19H26F2N4O4/c1-11(2)17(23-19(28)22-15-8-13(20)6-7-14(15)21)18(27)25(10-16(26)24-29)9-12-4-3-5-12/h6-8,11-12,17,29H,3-5,9-10H2,1-2H3,(H,24,26)(H2,22,23,28)/t17-/m0/s1
InChIKeyUUNFHACXDYRGTA-KRWDZBQOSA-N
MW412.44 g/mol
LogP2.24
Rot. Bonds8

About (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide

(2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 11200762) has the molecular formula C19H26F2N4O4 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID11200762
Molecular FormulaC19H26F2N4O4
Molecular Weight412.44 g/mol
Exact Mass412.19
IUPAC Name(2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Nc1cc(F)ccc1F)C(=O)N(CC(=O)NO)CC1CCC1
InChIInChI=1S/C19H26F2N4O4/c1-11(2)17(23-19(28)22-15-8-13(20)6-7-14(15)21)18(27)25(10-16(26)24-29)9-12-4-3-5-12/h6-8,11-12,17,29H,3-5,9-10H2,1-2H3,(H,24,26)(H2,22,23,28)/t17-/m0/s1
InChIKeyUUNFHACXDYRGTA-KRWDZBQOSA-N
XLogP2.24
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide (CID 11200762) is (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](NC(=O)Nc1cc(F)ccc1F)C(=O)N(CC(=O)NO)CC1CCC1.
What is the InChIKey of (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is UUNFHACXDYRGTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26F2N4O4/c1-11(2)17(23-19(28)22-15-8-13(20)6-7-14(15)21)18(27)25(10-16(26)24-29)9-12-4-3-5-12/h6-8,11-12,17,29H,3-5,9-10H2,1-2H3,(H,24,26)(H2,22,23,28)/t17-/m0/s1.
What are the key properties of (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 412.44 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 11200762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).