2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate

C23H30N2O4S — CID 11270375

IUPAC2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)C(OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1cccs1)C(C)C
InChIInChI=1S/C23H30N2O4S/c1-15(2)21(16(3)4)29-23(28)25-19(13-17-9-6-5-7-10-17)20(26)22(27)24-14-18-11-8-12-30-18/h5-12,15-16,19,21H,13-14H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyVOVJTNPWPBSLMV-IBGZPJMESA-N
MW430.57 g/mol
LogP3.95
Rot. Bonds10

About 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate

2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate (PubChem CID 11270375) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
PubChem CID11270375
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
SMILESCC(C)C(OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1cccs1)C(C)C
InChIInChI=1S/C23H30N2O4S/c1-15(2)21(16(3)4)29-23(28)25-19(13-17-9-6-5-7-10-17)20(26)22(27)24-14-18-11-8-12-30-18/h5-12,15-16,19,21H,13-14H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyVOVJTNPWPBSLMV-IBGZPJMESA-N
XLogP3.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate with MolForge

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Related Compounds

N-(3-ethoxypropyl)-2-(4-methylphenyl)-2-[(thiophen-2-ylacetyl)amino]acetamide
CID 4029195
2,4-dimethylpentan-3-yl N-[(3S)-5-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate
CID 11188663
{(S)-1-Methyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11256746
2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
CID 11280517
{(S)-1-Cyclohexylmethyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11385048
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-yl]carbamate
CID 11406824
2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)hexan-3-yl]carbamate
CID 44370493
tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-thiophen-3-ylphenyl)ethyl]carbamate
CID 127042453
N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2576487
N~2~-acetyl-N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N-(thiophen-2-ylmethyl)glycinamide
CID 4001602
N~2~-acetyl-N-{2-[(3-ethoxypropyl)amino]-2-oxo-1-phenylethyl}-N-(thiophen-2-ylmethyl)glycinamide
CID 4270191
N-(3-ethoxypropyl)-2-phenyl-2-[(thien-2-ylacetyl)amino]acetamide
CID 4386911

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate (CID 11270375) is 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate is CC(C)C(OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1cccs1)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is VOVJTNPWPBSLMV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-15(2)21(16(3)4)29-23(28)25-19(13-17-9-6-5-7-10-17)20(26)22(27)24-14-18-11-8-12-30-18/h5-12,15-16,19,21H,13-14H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 430.57 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N-[(2S)-3,4-dioxo-1-phenyl-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 11270375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).