methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate

C29H43N3O6 — CID 18014932

IUPACmethyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate
SMILESC#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43N3O6/c1-8-10-11-12-13-16-19-32(27(35)21(3)31-28(36)38-29(4,5)6)25(26(34)30-20-24(33)37-7)23-18-15-14-17-22(23)9-2/h2,14-15,17-18,21,25H,8,10-13,16,19-20H2,1,3-7H3,(H,30,34)(H,31,36)
InChIKeyBKTMYFPBEAXJFH-UHFFFAOYSA-N
MW529.68 g/mol
LogP4.10
Rot. Bonds14

About methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate

methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate (PubChem CID 18014932) has the molecular formula C29H43N3O6 and a molecular weight of 529.68 g/mol. Its IUPAC name is methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate
PubChem CID18014932
Molecular FormulaC29H43N3O6
Molecular Weight529.68 g/mol
Exact Mass529.32
IUPAC Namemethyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate
SMILESC#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43N3O6/c1-8-10-11-12-13-16-19-32(27(35)21(3)31-28(36)38-29(4,5)6)25(26(34)30-20-24(33)37-7)23-18-15-14-17-22(23)9-2/h2,14-15,17-18,21,25H,8,10-13,16,19-20H2,1,3-7H3,(H,30,34)(H,31,36)
InChIKeyBKTMYFPBEAXJFH-UHFFFAOYSA-N
XLogP4.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014922
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014065
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014067
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012925
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011500
methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020347
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014643
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
CID 18216029
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025467
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014927
methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
CID 18012652
methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
CID 18045712

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate (CID 18014932) is methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate is C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCCCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate?
The InChIKey is BKTMYFPBEAXJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O6/c1-8-10-11-12-13-16-19-32(27(35)21(3)31-28(36)38-29(4,5)6)25(26(34)30-20-24(33)37-7)23-18-15-14-17-22(23)9-2/h2,14-15,17-18,21,25H,8,10-13,16,19-20H2,1,3-7H3,(H,30,34)(H,31,36).
What are the key properties of methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate?
methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate has a molecular weight of 529.68 g/mol, XLogP of 4.10, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate is sourced from PubChem (CID 18014932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).