(2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide

C23H36N4O5 — CID 11476419

IUPAC(2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide
SMILESCOc1ccccc1NC(=O)N[C@H](C(=O)N(CCC1CCCC1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C23H36N4O5/c1-23(2,3)20(25-22(30)24-17-11-7-8-12-18(17)32-4)21(29)27(15-19(28)26-31)14-13-16-9-5-6-10-16/h7-8,11-12,16,20,31H,5-6,9-10,13-15H2,1-4H3,(H,26,28)(H2,24,25,30)/t20-/m1/s1
InChIKeyHNSGWMSGWTXUNT-HXUWFJFHSA-N
MW448.56 g/mol
LogP3.15
Rot. Bonds9

About (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide

(2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide (PubChem CID 11476419) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide
PubChem CID11476419
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Name(2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide
SMILESCOc1ccccc1NC(=O)N[C@H](C(=O)N(CCC1CCCC1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C23H36N4O5/c1-23(2,3)20(25-22(30)24-17-11-7-8-12-18(17)32-4)21(29)27(15-19(28)26-31)14-13-16-9-5-6-10-16/h7-8,11-12,16,20,31H,5-6,9-10,13-15H2,1-4H3,(H,26,28)(H2,24,25,30)/t20-/m1/s1
InChIKeyHNSGWMSGWTXUNT-HXUWFJFHSA-N
XLogP3.15
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide (CID 11476419) is (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide is COc1ccccc1NC(=O)N[C@H](C(=O)N(CCC1CCCC1)CC(=O)NO)C(C)(C)C.
What is the InChIKey of (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide?
The InChIKey is HNSGWMSGWTXUNT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-23(2,3)20(25-22(30)24-17-11-7-8-12-18(17)32-4)21(29)27(15-19(28)26-31)14-13-16-9-5-6-10-16/h7-8,11-12,16,20,31H,5-6,9-10,13-15H2,1-4H3,(H,26,28)(H2,24,25,30)/t20-/m1/s1.
What are the key properties of (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide?
(2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide has a molecular weight of 448.56 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide is sourced from PubChem (CID 11476419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).