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

C23H36N2O4S — CID 11385048

IUPAC2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-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/C23H36N2O4S/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/h8,11-12,15-17,19,21H,5-7,9-10,13-14H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyOYZIOIXOBKMGNB-IBGZPJMESA-N
MW436.62 g/mol
LogP4.68
Rot. Bonds10

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

2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate (PubChem CID 11385048) has the molecular formula C23H36N2O4S and a molecular weight of 436.62 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate
PubChem CID11385048
Molecular FormulaC23H36N2O4S
Molecular Weight436.62 g/mol
Exact Mass436.24
IUPAC Name2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-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/C23H36N2O4S/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/h8,11-12,15-17,19,21H,5-7,9-10,13-14H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyOYZIOIXOBKMGNB-IBGZPJMESA-N
XLogP4.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-{[1-oxo-1-({[(thiophen-2-ylmethyl)carbamoyl]methyl}carbamoyl)pentan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 16087142
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
{(S)-1-Benzyl-2-oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11270375
2,4-dimethylpentan-3-yl N-[(3S)-4-methyl-1,2-dioxo-1-(thiophen-2-ylmethylamino)pentan-3-yl]carbamate
CID 11280517
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
(S)-tert-butyl 1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-ylcarbamate
CID 44375810
prop-2-enyl N-[(1R)-2-acetyl-3-oxo-1-thiophen-2-ylbutyl]carbamate
CID 24748824
{2-Oxo-2-[(thiophen-2-ylmethyl)-carbamoyl]-ethyl}-carbamic acid 1-isopropyl-2-methyl-propyl ester
CID 11163617
((S)-1-{(S)-5-Amino-1-[(S)-1-((S)-1-carbamoyl-2-thiophen-2-yl-ethylcarbamoyl)-ethylcarbamoyl]-pentylcarbamoyl}-2-phenyl-ethyl)-carbamic acid ethyl ester
CID 44317129
(3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide
CID 25353447

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate (CID 11385048) is 2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-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)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
The InChIKey is OYZIOIXOBKMGNB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H36N2O4S/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/h8,11-12,15-17,19,21H,5-7,9-10,13-14H2,1-4H3,(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(2S)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate has a molecular weight of 436.62 g/mol, XLogP of 4.68, 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)-1-cyclohexyl-3,4-dioxo-4-(thiophen-2-ylmethylamino)butan-2-yl]carbamate is sourced from PubChem (CID 11385048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).