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

C24H43N3O6 — CID 70402050

IUPACmethyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate
SMILESCOC(=O)CCCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H43N3O6/c1-24(2,3)33-23(31)25-17-20(28)26-19(16-18-12-8-6-9-13-18)22(30)27(4)15-11-7-10-14-21(29)32-5/h18-19H,6-17H2,1-5H3,(H,25,31)(H,26,28)/t19-/m0/s1
InChIKeyNLOZSCHTWAPXFF-IBGZPJMESA-N
MW469.62 g/mol
LogP3.16
Rot. Bonds12

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

methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate (PubChem CID 70402050) has the molecular formula C24H43N3O6 and a molecular weight of 469.62 g/mol. Its IUPAC name is methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate
PubChem CID70402050
Molecular FormulaC24H43N3O6
Molecular Weight469.62 g/mol
Exact Mass469.32
IUPAC Namemethyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate
SMILESCOC(=O)CCCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H43N3O6/c1-24(2,3)33-23(31)25-17-20(28)26-19(16-18-12-8-6-9-13-18)22(30)27(4)15-11-7-10-14-21(29)32-5/h18-19H,6-17H2,1-5H3,(H,25,31)(H,26,28)/t19-/m0/s1
InChIKeyNLOZSCHTWAPXFF-IBGZPJMESA-N
XLogP3.16
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
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]-methylamino]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]amino]hexanoate
CID 70403345
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
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-[[(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-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
CID 75412573
tert-butyl N-[(2R)-3-cyclohexyl-1-[(4-methoxycyclohexyl)methyl-methylsulfanylamino]-1-oxopropan-2-yl]carbamate
CID 87823658
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate?
The IUPAC name of methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate (CID 70402050) is methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate?
The canonical SMILES for methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate is COC(=O)CCCCCN(C)C(=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]-methylamino]hexanoate?
The InChIKey is NLOZSCHTWAPXFF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H43N3O6/c1-24(2,3)33-23(31)25-17-20(28)26-19(16-18-12-8-6-9-13-18)22(30)27(4)15-11-7-10-14-21(29)32-5/h18-19H,6-17H2,1-5H3,(H,25,31)(H,26,28)/t19-/m0/s1.
What are the key properties of methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate?
methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]-methylamino]hexanoate has a molecular weight of 469.62 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 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]-methylamino]hexanoate is sourced from PubChem (CID 70402050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).