methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate

C23H41N3O6 — CID 70403345

IUPACmethyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H41N3O6/c1-23(2,3)32-22(30)25-16-19(27)26-18(15-17-11-7-5-8-12-17)21(29)24-14-10-6-9-13-20(28)31-4/h17-18H,5-16H2,1-4H3,(H,24,29)(H,25,30)(H,26,27)/t18-/m0/s1
InChIKeyZHYJBFPKKSVLTM-SFHVURJKSA-N
MW455.60 g/mol
LogP2.82
Rot. Bonds12

About methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate

methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate (PubChem CID 70403345) has the molecular formula C23H41N3O6 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate
PubChem CID70403345
Molecular FormulaC23H41N3O6
Molecular Weight455.60 g/mol
Exact Mass455.30
IUPAC Namemethyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H41N3O6/c1-23(2,3)32-22(30)25-16-19(27)26-18(15-17-11-7-5-8-12-17)21(29)24-14-10-6-9-13-20(28)31-4/h17-18H,5-16H2,1-4H3,(H,24,29)(H,25,30)(H,26,27)/t18-/m0/s1
InChIKeyZHYJBFPKKSVLTM-SFHVURJKSA-N
XLogP2.82
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate
CID 70402050
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate
CID 70403068
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
methyl (2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-cyclohexylpropanoate
CID 10811693
methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate
CID 70403257
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
methyl 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]acetate
CID 143658864
methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
CID 11025778
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673
tert-butyl N-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 138527740
tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate
CID 67038034

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate (CID 70403345) is methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate?
The InChIKey is ZHYJBFPKKSVLTM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H41N3O6/c1-23(2,3)32-22(30)25-16-19(27)26-18(15-17-11-7-5-8-12-17)21(29)24-14-10-6-9-13-20(28)31-4/h17-18H,5-16H2,1-4H3,(H,24,29)(H,25,30)(H,26,27)/t18-/m0/s1.
What are the key properties of methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate?
methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate has a molecular weight of 455.60 g/mol, XLogP of 2.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate is sourced from PubChem (CID 70403345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).