[tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C32H38N4O3 — CID 118202447

IUPAC[tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)N(C(=O)OC(=O)N([C@@H]1CCc2cc(C#N)ccc2C1)C(C)(C)C)C1CCc2cc(C#N)ccc2C1
InChIInChI=1S/C32H38N4O3/c1-31(2,3)35(27-13-11-23-15-21(19-33)7-9-25(23)17-27)29(37)39-30(38)36(32(4,5)6)28-14-12-24-16-22(20-34)8-10-26(24)18-28/h7-10,15-16,27-28H,11-14,17-18H2,1-6H3/t27-,28?/m1/s1
InChIKeyAKHBAWVPJJQBQD-QXPUDEPPSA-N
MW526.68 g/mol
LogP6.30
Rot. Bonds2

About [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

[tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 118202447) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Name[tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID118202447
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name[tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)N(C(=O)OC(=O)N([C@@H]1CCc2cc(C#N)ccc2C1)C(C)(C)C)C1CCc2cc(C#N)ccc2C1
InChIInChI=1S/C32H38N4O3/c1-31(2,3)35(27-13-11-23-15-21(19-33)7-9-25(23)17-27)29(37)39-30(38)36(32(4,5)6)28-14-12-24-16-22(20-34)8-10-26(24)18-28/h7-10,15-16,27-28H,11-14,17-18H2,1-6H3/t27-,28?/m1/s1
InChIKeyAKHBAWVPJJQBQD-QXPUDEPPSA-N
XLogP6.30
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 118202447) is [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CC(C)(C)N(C(=O)OC(=O)N([C@@H]1CCc2cc(C#N)ccc2C1)C(C)(C)C)C1CCc2cc(C#N)ccc2C1.
What is the InChIKey of [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is AKHBAWVPJJQBQD-QXPUDEPPSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-31(2,3)35(27-13-11-23-15-21(19-33)7-9-25(23)17-27)29(37)39-30(38)36(32(4,5)6)28-14-12-24-16-22(20-34)8-10-26(24)18-28/h7-10,15-16,27-28H,11-14,17-18H2,1-6H3/t27-,28?/m1/s1.
What are the key properties of [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
[tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 526.68 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl] N-tert-butyl-N-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 118202447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).