methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate

C17H31N3O4 — CID 58185325

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H]1CCCC[C@@H]1C(=O)NC(C)C)C(C)C
InChIInChI=1S/C17H31N3O4/c1-10(2)14(20-17(23)24-5)16(22)19-13-9-7-6-8-12(13)15(21)18-11(3)4/h10-14H,6-9H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/t12-,13-,14-/m0/s1
InChIKeyIZYXVJHSKCSRBH-IHRRRGAJSA-N
MW341.45 g/mol
LogP1.57
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate (PubChem CID 58185325) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate
PubChem CID58185325
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@H]1CCCC[C@@H]1C(=O)NC(C)C)C(C)C
InChIInChI=1S/C17H31N3O4/c1-10(2)14(20-17(23)24-5)16(22)19-13-9-7-6-8-12(13)15(21)18-11(3)4/h10-14H,6-9H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/t12-,13-,14-/m0/s1
InChIKeyIZYXVJHSKCSRBH-IHRRRGAJSA-N
XLogP1.57
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-[[(1S,2S)-2-(methylcarbamoyl)cyclopentyl]amino]-1-oxobutan-2-yl]carbamate
CID 90136535
methyl N-[(2S)-3-methyl-1-[[(1R,2R)-2-(methylcarbamoyl)cyclopentyl]amino]-1-oxobutan-2-yl]carbamate
CID 90136539
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 64815182
trans-(1R,2R)-N-propan-2-yl-2-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 168834989
tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride
CID 159578071
(1R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentane-1-carboxylic acid
CID 139436584
tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62414196
2-(carbamoylamino)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methylbutanamide
CID 104931679
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
CID 141273313
N-[1-[(2,3-dimethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 3501377
methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
CID 130457173

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate (CID 58185325) is methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H]1CCCC[C@@H]1C(=O)NC(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate?
The InChIKey is IZYXVJHSKCSRBH-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-10(2)14(20-17(23)24-5)16(22)19-13-9-7-6-8-12(13)15(21)18-11(3)4/h10-14H,6-9H2,1-5H3,(H,18,21)(H,19,22)(H,20,23)/t12-,13-,14-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 58185325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).