(4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate

C92H116N12O12 — CID 159507156

IUPAC(4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1)N[C@@H]1CCCC[C@H]1NC(=O)NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1.O=C(NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1)N[C@H]1CCCC[C@@H]1NC(=O)NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C46H58N6O6/c2*53-43(47-31-13-1-3-15-33-49-45(55)57-39-27-23-37(24-28-39)35-17-7-5-8-18-35)51-41-21-11-12-22-42(41)52-44(54)48-32-14-2-4-16-34-50-46(56)58-40-29-25-38(26-30-40)36-19-9-6-10-20-36/h2*5-10,17-20,23-30,41-42H,1-4,11-16,21-22,31-34H2,(H,49,55)(H,50,56)(H2,47,51,53)(H2,48,52,54)/t2*41-,42-/m10/s1
InChIKeyMADHJMOMGYHGCB-FEQMDAIESA-N
MW1582.01 g/mol
LogP17.86
Rot. Bonds40

About (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate

(4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate (PubChem CID 159507156) has the molecular formula C92H116N12O12 and a molecular weight of 1582.01 g/mol. Its IUPAC name is (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate.

Molecular Properties

Compound Name(4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate
PubChem CID159507156
Molecular FormulaC92H116N12O12
Molecular Weight1582.01 g/mol
Exact Mass1580.88
IUPAC Name(4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1)N[C@@H]1CCCC[C@H]1NC(=O)NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1.O=C(NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1)N[C@H]1CCCC[C@@H]1NC(=O)NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C46H58N6O6/c2*53-43(47-31-13-1-3-15-33-49-45(55)57-39-27-23-37(24-28-39)35-17-7-5-8-18-35)51-41-21-11-12-22-42(41)52-44(54)48-32-14-2-4-16-34-50-46(56)58-40-29-25-38(26-30-40)36-19-9-6-10-20-36/h2*5-10,17-20,23-30,41-42H,1-4,11-16,21-22,31-34H2,(H,49,55)(H,50,56)(H2,47,51,53)(H2,48,52,54)/t2*41-,42-/m10/s1
InChIKeyMADHJMOMGYHGCB-FEQMDAIESA-N
XLogP17.86
TPSA317.84 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001582.01
LogP ≤ 517.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate?
The IUPAC name of (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate (CID 159507156) is (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate.
What is the SMILES notation for (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate?
The canonical SMILES for (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate is O=C(NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1)N[C@@H]1CCCC[C@H]1NC(=O)NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1.O=C(NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1)N[C@H]1CCCC[C@@H]1NC(=O)NCCCCCCNC(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate?
The InChIKey is MADHJMOMGYHGCB-FEQMDAIESA-N. The full InChI is InChI=1S/2C46H58N6O6/c2*53-43(47-31-13-1-3-15-33-49-45(55)57-39-27-23-37(24-28-39)35-17-7-5-8-18-35)51-41-21-11-12-22-42(41)52-44(54)48-32-14-2-4-16-34-50-46(56)58-40-29-25-38(26-30-40)36-19-9-6-10-20-36/h2*5-10,17-20,23-30,41-42H,1-4,11-16,21-22,31-34H2,(H,49,55)(H,50,56)(H2,47,51,53)(H2,48,52,54)/t2*41-,42-/m10/s1.
What are the key properties of (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate?
(4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate has a molecular weight of 1582.01 g/mol, XLogP of 17.86, 40 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) N-[6-[[(1R,2R)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate;(4-phenylphenyl) N-[6-[[(1S,2S)-2-[6-[(4-phenylphenoxy)carbonylamino]hexylcarbamoylamino]cyclohexyl]carbamoylamino]hexyl]carbamate is sourced from PubChem (CID 159507156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).