methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate

C30H51N3O6 — CID 100953803

IUPACmethyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CNC(=O)C2(CNC(=O)C3(CNC(=O)OC(C)(C)C)CCCCC3)CCCCC2)CCCCC1
InChIInChI=1S/C30H51N3O6/c1-27(2,3)39-26(37)33-21-29(16-10-6-11-17-29)24(35)31-20-28(14-8-5-9-15-28)23(34)32-22-30(25(36)38-4)18-12-7-13-19-30/h5-22H2,1-4H3,(H,31,35)(H,32,34)(H,33,37)
InChIKeyBPCGNRGTMJOQPQ-UHFFFAOYSA-N
MW549.75 g/mol
LogP4.77
Rot. Bonds9

About methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 100953803) has the molecular formula C30H51N3O6 and a molecular weight of 549.75 g/mol. Its IUPAC name is methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID100953803
Molecular FormulaC30H51N3O6
Molecular Weight549.75 g/mol
Exact Mass549.38
IUPAC Namemethyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CNC(=O)C2(CNC(=O)C3(CNC(=O)OC(C)(C)C)CCCCC3)CCCCC2)CCCCC1
InChIInChI=1S/C30H51N3O6/c1-27(2,3)39-26(37)33-21-29(16-10-6-11-17-29)24(35)31-20-28(14-8-5-9-15-28)23(34)32-22-30(25(36)38-4)18-12-7-13-19-30/h5-22H2,1-4H3,(H,31,35)(H,32,34)(H,33,37)
InChIKeyBPCGNRGTMJOQPQ-UHFFFAOYSA-N
XLogP4.77
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.75
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[[[1-[[[1-[[[1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropanecarbonyl]amino]methyl]cyclopropanecarbonyl]amino]methyl]cyclopropanecarbonyl]amino]methyl]cyclopropanecarbonyl]amino]methyl]cyclopropanecarbonyl]amino]methyl]cyclopropane-1-carboxylate
CID 100993658
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]acetate
CID 118461025
4-methyl-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentanecarbonyl]oxypentanoic acid
CID 70146696
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-3-carboxylate
CID 166000123
methyl 1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 67232469
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953
tert-butyl N-[(1-formylcyclobutyl)methyl]carbamate
CID 119032070
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
CID 112555055
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 100953803) is methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1(CNC(=O)C2(CNC(=O)C3(CNC(=O)OC(C)(C)C)CCCCC3)CCCCC2)CCCCC1.
What is the InChIKey of methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is BPCGNRGTMJOQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O6/c1-27(2,3)39-26(37)33-21-29(16-10-6-11-17-29)24(35)31-20-28(14-8-5-9-15-28)23(34)32-22-30(25(36)38-4)18-12-7-13-19-30/h5-22H2,1-4H3,(H,31,35)(H,32,34)(H,33,37).
What are the key properties of methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 549.75 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[[1-[[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 100953803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).