(2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide

C19H26Cl2N4O4 — CID 11362804

IUPAC(2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(CC(=O)NO)CC1CCC1
InChIInChI=1S/C19H26Cl2N4O4/c1-11(2)17(23-19(28)22-13-6-7-14(20)15(21)8-13)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
InChIKeyIEXJIKMRYGXDTE-KRWDZBQOSA-N
MW445.35 g/mol
LogP3.27
Rot. Bonds8

About (2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide

(2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 11362804) has the molecular formula C19H26Cl2N4O4 and a molecular weight of 445.35 g/mol. Its IUPAC name is (2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID11362804
Molecular FormulaC19H26Cl2N4O4
Molecular Weight445.35 g/mol
Exact Mass444.13
IUPAC Name(2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(CC(=O)NO)CC1CCC1
InChIInChI=1S/C19H26Cl2N4O4/c1-11(2)17(23-19(28)22-13-6-7-14(20)15(21)8-13)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
InChIKeyIEXJIKMRYGXDTE-KRWDZBQOSA-N
XLogP3.27
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.27
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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Related Compounds

N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 85421775
2-[cyclopropylmethyl(ethyl)amino]-N-(3,4-dichlorophenyl)acetamide
CID 86946251
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
(2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-N,N,4-trimethylpentanamide
CID 51957415
(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide
CID 91225497
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-piperidin-1-ylphenyl)carbamoylamino]butanamide
CID 91054696
2-chloro-5-[[cyclobutylmethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107400209
2-chloro-N-(cyclohexylmethyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]propanamide
CID 42771670
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 55344449

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide (CID 11362804) is (2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(CC(=O)NO)CC1CCC1.
What is the InChIKey of (2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is IEXJIKMRYGXDTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26Cl2N4O4/c1-11(2)17(23-19(28)22-13-6-7-14(20)15(21)8-13)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-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-N-(cyclobutylmethyl)-2-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 445.35 g/mol, XLogP of 3.27, 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-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 11362804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).