[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate

C34H34BrN5O7 — CID 7134254

IUPAC[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate
SMILESCC(C)C[C@@H](NC(=O)C1=C[C@@H](Oc2ccc(C#N)cc2Br)[C@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)C1)C(N)=O
InChIInChI=1S/C34H34BrN5O7/c1-20(2)15-26(31(37)41)40-32(42)22-17-28(45-27-14-13-21(19-36)16-25(27)35)30(47-34(44)39-24-11-7-4-8-12-24)29(18-22)46-33(43)38-23-9-5-3-6-10-23/h3-14,16-17,20,26,28-30H,15,18H2,1-2H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,42)/t26-,28-,29-,30+/m1/s1
InChIKeyQYTRDXJWXDIJSD-KLFPRNLRSA-N
MW704.58 g/mol
LogP5.65
Rot. Bonds11

About [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate

[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate (PubChem CID 7134254) has the molecular formula C34H34BrN5O7 and a molecular weight of 704.58 g/mol. Its IUPAC name is [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate
PubChem CID7134254
Molecular FormulaC34H34BrN5O7
Molecular Weight704.58 g/mol
Exact Mass703.16
IUPAC Name[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate
SMILESCC(C)C[C@@H](NC(=O)C1=C[C@@H](Oc2ccc(C#N)cc2Br)[C@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)C1)C(N)=O
InChIInChI=1S/C34H34BrN5O7/c1-20(2)15-26(31(37)41)40-32(42)22-17-28(45-27-14-13-21(19-36)16-25(27)35)30(47-34(44)39-24-11-7-4-8-12-24)29(18-22)46-33(43)38-23-9-5-3-6-10-23/h3-14,16-17,20,26,28-30H,15,18H2,1-2H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,42)/t26-,28-,29-,30+/m1/s1
InChIKeyQYTRDXJWXDIJSD-KLFPRNLRSA-N
XLogP5.65
TPSA181.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.58
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate?
The IUPAC name of [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate (CID 7134254) is [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate.
What is the SMILES notation for [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate?
The canonical SMILES for [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate is CC(C)C[C@@H](NC(=O)C1=C[C@@H](Oc2ccc(C#N)cc2Br)[C@H](OC(=O)Nc2ccccc2)[C@H](OC(=O)Nc2ccccc2)C1)C(N)=O.
What is the InChIKey of [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate?
The InChIKey is QYTRDXJWXDIJSD-KLFPRNLRSA-N. The full InChI is InChI=1S/C34H34BrN5O7/c1-20(2)15-26(31(37)41)40-32(42)22-17-28(45-27-14-13-21(19-36)16-25(27)35)30(47-34(44)39-24-11-7-4-8-12-24)29(18-22)46-33(43)38-23-9-5-3-6-10-23/h3-14,16-17,20,26,28-30H,15,18H2,1-2H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,42)/t26-,28-,29-,30+/m1/s1.
What are the key properties of [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate?
[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate has a molecular weight of 704.58 g/mol, XLogP of 5.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-(2-bromo-4-cyanophenoxy)-6-(phenylcarbamoyloxy)cyclohex-3-en-1-yl] N-phenylcarbamate is sourced from PubChem (CID 7134254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).