cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide

C21H32N2O2 — CID 40965510

IUPACcis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-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)NCc1ccccc1
InChIInChI=1S/C21H32N2O2/c1-4-15(2)19(21(25)22-14-17-11-6-5-7-12-17)23-20(24)18-13-9-8-10-16(18)3/h5-7,11-12,15-16,18-19H,4,8-10,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-,18+,19-/m0/s1
InChIKeyIYIDVOFMCXKXLD-DKKFBQAASA-N
MW344.50 g/mol
LogP3.66
Rot. Bonds7

About cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide

cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide (PubChem CID 40965510) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide
PubChem CID40965510
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Namecis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-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)NCc1ccccc1
InChIInChI=1S/C21H32N2O2/c1-4-15(2)19(21(25)22-14-17-11-6-5-7-12-17)23-20(24)18-13-9-8-10-16(18)3/h5-7,11-12,15-16,18-19H,4,8-10,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-,18+,19-/m0/s1
InChIKeyIYIDVOFMCXKXLD-DKKFBQAASA-N
XLogP3.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(2-methylcyclopentanecarbonyl)amino]pentanoic acid
CID 107175072
(2S)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-1-[2-(furan-2-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 163884051
N-[1-(benzylamino)-1-oxopropan-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110014271
2-(benzylcarbamoylamino)-N-(furan-2-ylmethyl)-3-methylpentanamide
CID 42703820
4-methyl-N-[3-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]cyclohexane-1-carboxamide
CID 3239858
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
2-[[1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119182498
(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide
CID 54220692
N-[(2R,3S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7064745
(3R)-N-[(2S,3S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894714
N-[(2S,3R)-1-(cyclohexylmethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 30785525
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide (CID 40965510) is cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-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)NCc1ccccc1.
What is the InChIKey of cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide?
The InChIKey is IYIDVOFMCXKXLD-DKKFBQAASA-N. The full InChI is InChI=1S/C21H32N2O2/c1-4-15(2)19(21(25)22-14-17-11-6-5-7-12-17)23-20(24)18-13-9-8-10-16(18)3/h5-7,11-12,15-16,18-19H,4,8-10,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-,18+,19-/m0/s1.
What are the key properties of cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide?
cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-2-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 40965510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).