tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate

C25H32N2O2 — CID 174403366

IUPACtert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate
SMILES[H]/N=C(\CC=Cc1ccccc1)[C@H](C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O2/c1-19(22(26)17-11-16-20-12-7-5-8-13-20)23(18-21-14-9-6-10-15-21)27-24(28)29-25(2,3)4/h5-16,19,23,26H,17-18H2,1-4H3,(H,27,28)/b16-11?,26-22+/t19-,23+/m0/s1
InChIKeyAYKLIYHFXSIERS-KZILZCRXSA-N
MW392.54 g/mol
LogP5.88
Rot. Bonds8

About tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate

tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate (PubChem CID 174403366) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate
PubChem CID174403366
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Nametert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate
SMILES[H]/N=C(\CC=Cc1ccccc1)[C@H](C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O2/c1-19(22(26)17-11-16-20-12-7-5-8-13-20)23(18-21-14-9-6-10-15-21)27-24(28)29-25(2,3)4/h5-16,19,23,26H,17-18H2,1-4H3,(H,27,28)/b16-11?,26-22+/t19-,23+/m0/s1
InChIKeyAYKLIYHFXSIERS-KZILZCRXSA-N
XLogP5.88
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate (CID 174403366) is tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate is [H]/N=C(\CC=Cc1ccccc1)[C@H](C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate?
The InChIKey is AYKLIYHFXSIERS-KZILZCRXSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-19(22(26)17-11-16-20-12-7-5-8-13-20)23(18-21-14-9-6-10-15-21)27-24(28)29-25(2,3)4/h5-16,19,23,26H,17-18H2,1-4H3,(H,27,28)/b16-11?,26-22+/t19-,23+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate?
tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate has a molecular weight of 392.54 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-4-imino-3-methyl-1,7-diphenylhept-6-en-2-yl]carbamate is sourced from PubChem (CID 174403366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).