2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide

C28H55N5O2 — CID 134438510

IUPAC2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCCC[C@@H]1NC(C)(C)CCN(C)CC(=O)N(C)[C@H]1CCCC[C@@H]1NC(C)(C)C
InChIInChI=1S/C28H55N5O2/c1-21(34)32(8)24-16-12-11-15-23(24)30-28(5,6)18-19-31(7)20-26(35)33(9)25-17-13-10-14-22(25)29-27(2,3)4/h22-25,29-30H,10-20H2,1-9H3/t22-,23-,24-,25-/m0/s1
InChIKeyOTIHYBMLQQLQQA-QORCZRPOSA-N
MW493.78 g/mol
LogP3.62
Rot. Bonds10

About 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide

2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide (PubChem CID 134438510) has the molecular formula C28H55N5O2 and a molecular weight of 493.78 g/mol. Its IUPAC name is 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide
PubChem CID134438510
Molecular FormulaC28H55N5O2
Molecular Weight493.78 g/mol
Exact Mass493.44
IUPAC Name2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1CCCC[C@@H]1NC(C)(C)CCN(C)CC(=O)N(C)[C@H]1CCCC[C@@H]1NC(C)(C)C
InChIInChI=1S/C28H55N5O2/c1-21(34)32(8)24-16-12-11-15-23(24)30-28(5,6)18-19-31(7)20-26(35)33(9)25-17-13-10-14-22(25)29-27(2,3)4/h22-25,29-30H,10-20H2,1-9H3/t22-,23-,24-,25-/m0/s1
InChIKeyOTIHYBMLQQLQQA-QORCZRPOSA-N
XLogP3.62
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.78
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide with MolForge

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Related Compounds

N-[(1R,2S)-2-(2-hydroxyethylamino)cyclohexyl]-N-methylacetamide
CID 96554380
2-[[(1R,2R)-2-[acetyl(methyl)amino]cyclohexyl]amino]acetic acid
CID 96554681
N-methyl-N-[(2S)-2-(methylamino)cyclopentyl]acetamide
CID 121478943
N-[(1R,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-aminoacetamide
CID 96554525
trans-(1S,2S)-2-N-tert-butyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 134429389
(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-aminopropanamide
CID 96554576
(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-amino-3-methylbutanamide
CID 96554628
2-tert-butylsulfanyl-N-(2-hydroxycyclohexyl)-N-methylacetamide
CID 102635096
N-(2-bromocyclohexyl)-N-methylacetamide
CID 102638316
2-methyl-4-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]butan-2-ol
CID 134429508
1-[(1S,2S)-2-(tert-butylamino)cyclopentyl]propan-1-one
CID 89084410
cis-(1R,2S)-2-(tert-butylamino)-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide
CID 138462120

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide?
The IUPAC name of 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide (CID 134438510) is 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide is CC(=O)N(C)[C@H]1CCCC[C@@H]1NC(C)(C)CCN(C)CC(=O)N(C)[C@H]1CCCC[C@@H]1NC(C)(C)C.
What is the InChIKey of 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide?
The InChIKey is OTIHYBMLQQLQQA-QORCZRPOSA-N. The full InChI is InChI=1S/C28H55N5O2/c1-21(34)32(8)24-16-12-11-15-23(24)30-28(5,6)18-19-31(7)20-26(35)33(9)25-17-13-10-14-22(25)29-27(2,3)4/h22-25,29-30H,10-20H2,1-9H3/t22-,23-,24-,25-/m0/s1.
What are the key properties of 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide?
2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide has a molecular weight of 493.78 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]amino]-3-methylbutyl]-methylamino]-N-[(1S,2S)-2-(tert-butylamino)cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 134438510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).