trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide

C18H34N2O3 — CID 124716794

IUPACtrans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[C@@H]1C)C(=O)NCCCOC
InChIInChI=1S/C18H34N2O3/c1-5-13(2)16(18(22)19-11-8-12-23-4)20-17(21)15-10-7-6-9-14(15)3/h13-16H,5-12H2,1-4H3,(H,19,22)(H,20,21)/t13-,14-,15-,16-/m0/s1
InChIKeyURBAIBLHFQCUDO-VGWMRTNUSA-N
MW326.48 g/mol
LogP2.50
Rot. Bonds9

About trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide

trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide (PubChem CID 124716794) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide
PubChem CID124716794
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametrans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[C@@H]1C)C(=O)NCCCOC
InChIInChI=1S/C18H34N2O3/c1-5-13(2)16(18(22)19-11-8-12-23-4)20-17(21)15-10-7-6-9-14(15)3/h13-16H,5-12H2,1-4H3,(H,19,22)(H,20,21)/t13-,14-,15-,16-/m0/s1
InChIKeyURBAIBLHFQCUDO-VGWMRTNUSA-N
XLogP2.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide
CID 40965510
3-methyl-2-[(2-methylcyclopentanecarbonyl)amino]pentanoic acid
CID 107175072
methyl (2S,3R)-2-[[(1R,2R)-2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentanecarbonyl]amino]-3-methylpentanoate
CID 174067701
N-(3-methoxypropyl)-2-[(2-methylcyclohexyl)methylamino]propanamide
CID 55013493
methyl 2-[(2-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
CID 64823561
N-[1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 4191585
methyl (2S,3S)-3-methyl-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]pentanoate
CID 124824414
cis-(1S,2R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143706762
2-amino-N-(4-methoxybutan-2-yl)-3-methylcyclohexane-1-carboxamide
CID 64603719
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546
2-[[(1R)-1-cyclopentylethyl]amino]-N-(3-methoxypropyl)propanamide
CID 81394890
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide (CID 124716794) is trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCC[C@@H]1C)C(=O)NCCCOC.
What is the InChIKey of trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide?
The InChIKey is URBAIBLHFQCUDO-VGWMRTNUSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-5-13(2)16(18(22)19-11-8-12-23-4)20-17(21)15-10-7-6-9-14(15)3/h13-16H,5-12H2,1-4H3,(H,19,22)(H,20,21)/t13-,14-,15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide?
trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide has a molecular weight of 326.48 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2S,3S)-1-(3-methoxypropylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 124716794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).