methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate

C30H43N3O6 — CID 90786033

IUPACmethyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate
SMILESCCCN(CCNC(=O)OC(C)(C)C)C(=O)CC(C)C(=O)NC(C(=O)OC)C1=CC=CC=CC=CC=CC=C1
InChIInChI=1S/C30H43N3O6/c1-7-20-33(21-19-31-29(37)39-30(3,4)5)25(34)22-23(2)27(35)32-26(28(36)38-6)24-17-15-13-11-9-8-10-12-14-16-18-24/h8-18,23,26H,7,19-22H2,1-6H3,(H,31,37)(H,32,35)
InChIKeyTWXUVFQESANYSR-UHFFFAOYSA-N
MW541.69 g/mol
LogP4.15
Rot. Bonds11

About methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate

methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate (PubChem CID 90786033) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate
PubChem CID90786033
Molecular FormulaC30H43N3O6
Molecular Weight541.69 g/mol
Exact Mass541.32
IUPAC Namemethyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate
SMILESCCCN(CCNC(=O)OC(C)(C)C)C(=O)CC(C)C(=O)NC(C(=O)OC)C1=CC=CC=CC=CC=CC=C1
InChIInChI=1S/C30H43N3O6/c1-7-20-33(21-19-31-29(37)39-30(3,4)5)25(34)22-23(2)27(35)32-26(28(36)38-6)24-17-15-13-11-9-8-10-12-14-16-18-24/h8-18,23,26H,7,19-22H2,1-6H3,(H,31,37)(H,32,35)
InChIKeyTWXUVFQESANYSR-UHFFFAOYSA-N
XLogP4.15
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate?
The IUPAC name of methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate (CID 90786033) is methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate?
The canonical SMILES for methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate is CCCN(CCNC(=O)OC(C)(C)C)C(=O)CC(C)C(=O)NC(C(=O)OC)C1=CC=CC=CC=CC=CC=C1.
What is the InChIKey of methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate?
The InChIKey is TWXUVFQESANYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-7-20-33(21-19-31-29(37)39-30(3,4)5)25(34)22-23(2)27(35)32-26(28(36)38-6)24-17-15-13-11-9-8-10-12-14-16-18-24/h8-18,23,26H,7,19-22H2,1-6H3,(H,31,37)(H,32,35).
What are the key properties of methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate?
methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate has a molecular weight of 541.69 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 90786033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).