methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate

C45H64N6O4 — CID 11607380

IUPACmethyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
InChIInChI=1S/C45H64N6O4/c1-55-43(52)38(49-45(54)48-33-19-15-31(16-20-33)26-29-51-41-23-24-42(51)37-11-5-4-10-36(37)41)12-6-7-27-46-44(53)47-32-17-13-30(14-18-32)25-28-50-39-21-22-40(50)35-9-3-2-8-34(35)39/h2-5,8-11,30-33,38-42H,6-7,12-29H2,1H3,(H2,46,47,53)(H2,48,49,54)/t30?,31?,32?,33?,38-,39?,40?,41?,42?/m0/s1
InChIKeyDLGYPFMEQOYEPX-SECGALIFSA-N
MW753.04 g/mol
LogP7.98
Rot. Bonds15

About methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate

methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate (PubChem CID 11607380) has the molecular formula C45H64N6O4 and a molecular weight of 753.04 g/mol. Its IUPAC name is methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate
PubChem CID11607380
Molecular FormulaC45H64N6O4
Molecular Weight753.04 g/mol
Exact Mass752.50
IUPAC Namemethyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
InChIInChI=1S/C45H64N6O4/c1-55-43(52)38(49-45(54)48-33-19-15-31(16-20-33)26-29-51-41-23-24-42(51)37-11-5-4-10-36(37)41)12-6-7-27-46-44(53)47-32-17-13-30(14-18-32)25-28-50-39-21-22-40(50)35-9-3-2-8-34(35)39/h2-5,8-11,30-33,38-42H,6-7,12-29H2,1H3,(H2,46,47,53)(H2,48,49,54)/t30?,31?,32?,33?,38-,39?,40?,41?,42?/m0/s1
InChIKeyDLGYPFMEQOYEPX-SECGALIFSA-N
XLogP7.98
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.04
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate?
The IUPAC name of methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate (CID 11607380) is methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate?
The canonical SMILES for methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1.
What is the InChIKey of methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate?
The InChIKey is DLGYPFMEQOYEPX-SECGALIFSA-N. The full InChI is InChI=1S/C45H64N6O4/c1-55-43(52)38(49-45(54)48-33-19-15-31(16-20-33)26-29-51-41-23-24-42(51)37-11-5-4-10-36(37)41)12-6-7-27-46-44(53)47-32-17-13-30(14-18-32)25-28-50-39-21-22-40(50)35-9-3-2-8-34(35)39/h2-5,8-11,30-33,38-42H,6-7,12-29H2,1H3,(H2,46,47,53)(H2,48,49,54)/t30?,31?,32?,33?,38-,39?,40?,41?,42?/m0/s1.
What are the key properties of methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate?
methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate has a molecular weight of 753.04 g/mol, XLogP of 7.98, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-bis[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]hexanoate is sourced from PubChem (CID 11607380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).