methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate

C18H32N6O6 — CID 144980905

IUPACmethyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(NC(=O)NNC(=O)NC2CCC(NC(=O)OC)CC2)CC1
InChIInChI=1S/C18H32N6O6/c1-29-17(27)21-13-7-3-11(4-8-13)19-15(25)23-24-16(26)20-12-5-9-14(10-6-12)22-18(28)30-2/h11-14H,3-10H2,1-2H3,(H,21,27)(H,22,28)(H2,19,23,25)(H2,20,24,26)
InChIKeyIXCLBFZTHGXFBO-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.83
Rot. Bonds4

About methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate

methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate (PubChem CID 144980905) has the molecular formula C18H32N6O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate
PubChem CID144980905
Molecular FormulaC18H32N6O6
Molecular Weight428.49 g/mol
Exact Mass428.24
IUPAC Namemethyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate
SMILESCOC(=O)NC1CCC(NC(=O)NNC(=O)NC2CCC(NC(=O)OC)CC2)CC1
InChIInChI=1S/C18H32N6O6/c1-29-17(27)21-13-7-3-11(4-8-13)19-15(25)23-24-16(26)20-12-5-9-14(10-6-12)22-18(28)30-2/h11-14H,3-10H2,1-2H3,(H,21,27)(H,22,28)(H2,19,23,25)(H2,20,24,26)
InChIKeyIXCLBFZTHGXFBO-UHFFFAOYSA-N
XLogP0.83
TPSA158.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate?
The IUPAC name of methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate (CID 144980905) is methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate?
The canonical SMILES for methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate is COC(=O)NC1CCC(NC(=O)NNC(=O)NC2CCC(NC(=O)OC)CC2)CC1.
What is the InChIKey of methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate?
The InChIKey is IXCLBFZTHGXFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O6/c1-29-17(27)21-13-7-3-11(4-8-13)19-15(25)23-24-16(26)20-12-5-9-14(10-6-12)22-18(28)30-2/h11-14H,3-10H2,1-2H3,(H,21,27)(H,22,28)(H2,19,23,25)(H2,20,24,26).
What are the key properties of methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate?
methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 0.83, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]carbamoylamino]cyclohexyl]carbamate is sourced from PubChem (CID 144980905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).