methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate

C34H46N2O11 — CID 11093558

IUPACmethyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc3c2-c2c(cccc2OCCOCCOCCOCCOCCO3)C1
InChIInChI=1S/C34H46N2O11/c1-33(2,3)47-32(39)36-34(31(38)35-23-28(37)40-4)21-24-7-5-9-26-29(24)30-25(22-34)8-6-10-27(30)46-20-18-44-16-14-42-12-11-41-13-15-43-17-19-45-26/h5-10H,11-23H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyZHRJFUJLINMKQZ-UHFFFAOYSA-N
MW658.74 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate

methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate (PubChem CID 11093558) has the molecular formula C34H46N2O11 and a molecular weight of 658.74 g/mol. Its IUPAC name is methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate
PubChem CID11093558
Molecular FormulaC34H46N2O11
Molecular Weight658.74 g/mol
Exact Mass658.31
IUPAC Namemethyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc3c2-c2c(cccc2OCCOCCOCCOCCOCCO3)C1
InChIInChI=1S/C34H46N2O11/c1-33(2,3)47-32(39)36-34(31(38)35-23-28(37)40-4)21-24-7-5-9-26-29(24)30-25(22-34)8-6-10-27(30)46-20-18-44-16-14-42-12-11-41-13-15-43-17-19-45-26/h5-10H,11-23H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyZHRJFUJLINMKQZ-UHFFFAOYSA-N
XLogP2.84
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl 24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carboxylate
CID 15344357
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
methyl 2-[[13-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carbonyl]amino]acetate
CID 15547602
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12048084
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
tert-butyl N-[1-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclobutyl]carbamate
CID 66620541
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
CID 130559641
methyl 4-[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate
CID 163364914
(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid
CID 24824027
methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate
CID 150180407
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate (CID 11093558) is methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate is COC(=O)CNC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc3c2-c2c(cccc2OCCOCCOCCOCCOCCO3)C1.
What is the InChIKey of methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate?
The InChIKey is ZHRJFUJLINMKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O11/c1-33(2,3)47-32(39)36-34(31(38)35-23-28(37)40-4)21-24-7-5-9-26-29(24)30-25(22-34)8-6-10-27(30)46-20-18-44-16-14-42-12-11-41-13-15-43-17-19-45-26/h5-10H,11-23H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate?
methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate has a molecular weight of 658.74 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carbonyl]amino]acetate is sourced from PubChem (CID 11093558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).