methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate

C32H53N3O6 — CID 18026377

IUPACmethyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate
SMILESCCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCC(=O)OC)c1cc(C)cc(C)c1
InChIInChI=1S/C32H53N3O6/c1-10-12-13-14-15-16-17-35(30(38)27(24(5)11-2)34-31(39)41-32(6,7)8)28(29(37)33-21-26(36)40-9)25-19-22(3)18-23(4)20-25/h18-20,24,27-28H,10-17,21H2,1-9H3,(H,33,37)(H,34,39)
InChIKeyVCBSVLVZPBFGGV-UHFFFAOYSA-N
MW575.79 g/mol
LogP5.76
Rot. Bonds16

About methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate

methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate (PubChem CID 18026377) has the molecular formula C32H53N3O6 and a molecular weight of 575.79 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate
PubChem CID18026377
Molecular FormulaC32H53N3O6
Molecular Weight575.79 g/mol
Exact Mass575.39
IUPAC Namemethyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate
SMILESCCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCC(=O)OC)c1cc(C)cc(C)c1
InChIInChI=1S/C32H53N3O6/c1-10-12-13-14-15-16-17-35(30(38)27(24(5)11-2)34-31(39)41-32(6,7)8)28(29(37)33-21-26(36)40-9)25-19-22(3)18-23(4)20-25/h18-20,24,27-28H,10-17,21H2,1-9H3,(H,33,37)(H,34,39)
InChIKeyVCBSVLVZPBFGGV-UHFFFAOYSA-N
XLogP5.76
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(3,5-dimethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18025522
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026081
methyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18025432
methyl 2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-pentylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18041932
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025960
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18054877
tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate
CID 18026262
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025435
methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18014587
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042608
methyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18031792
methyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate
CID 18032077

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate (CID 18026377) is methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCC(=O)OC)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate?
The InChIKey is VCBSVLVZPBFGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O6/c1-10-12-13-14-15-16-17-35(30(38)27(24(5)11-2)34-31(39)41-32(6,7)8)28(29(37)33-21-26(36)40-9)25-19-22(3)18-23(4)20-25/h18-20,24,27-28H,10-17,21H2,1-9H3,(H,33,37)(H,34,39).
What are the key properties of methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate?
methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate has a molecular weight of 575.79 g/mol, XLogP of 5.76, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]acetate is sourced from PubChem (CID 18026377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).