methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate

C26H39N3O6 — CID 18013522

IUPACmethyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H39N3O6/c1-8-10-11-15-29(24(32)18(3)28-25(33)35-26(4,5)6)22(23(31)27-17-21(30)34-7)20-14-12-13-19(9-2)16-20/h9,12-14,16,18,22H,2,8,10-11,15,17H2,1,3-7H3,(H,27,31)(H,28,33)
InChIKeyRBULULNWTKYBOE-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.59
Rot. Bonds12

About methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate

methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate (PubChem CID 18013522) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate
PubChem CID18013522
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Namemethyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H39N3O6/c1-8-10-11-15-29(24(32)18(3)28-25(33)35-26(4,5)6)22(23(31)27-17-21(30)34-7)20-14-12-13-19(9-2)16-20/h9,12-14,16,18,22H,2,8,10-11,15,17H2,1,3-7H3,(H,27,31)(H,28,33)
InChIKeyRBULULNWTKYBOE-UHFFFAOYSA-N
XLogP3.59
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.59
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-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014937
methyl 2-[[2-(3-ethenylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18048862
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014651
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014088
methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate
CID 18020647
methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate
CID 18032047
methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18031192
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042582
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18013237
methyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18014587
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-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate (CID 18013522) is methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate?
The InChIKey is RBULULNWTKYBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-8-10-11-15-29(24(32)18(3)28-25(33)35-26(4,5)6)22(23(31)27-17-21(30)34-7)20-14-12-13-19(9-2)16-20/h9,12-14,16,18,22H,2,8,10-11,15,17H2,1,3-7H3,(H,27,31)(H,28,33).
What are the key properties of methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate?
methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate has a molecular weight of 489.61 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-ethenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]acetate is sourced from PubChem (CID 18013522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).