4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid

C32H34N2O3 — CID 54456369

IUPAC4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid
SMILESCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C32H34N2O3/c1-31(2)15-16-32(3,4)25-19-27-23(18-24(25)31)28(21-11-13-22(14-12-21)30(36)37)33-26(29(35)34(27)5)17-20-9-7-6-8-10-20/h6-14,18-19,26H,15-17H2,1-5H3,(H,36,37)/t26-/m0/s1
InChIKeyWYLNMBAYOZMJOT-SANMLTNESA-N
MW494.64 g/mol
LogP6.16
Rot. Bonds4

About 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid

4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid (PubChem CID 54456369) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid
PubChem CID54456369
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid
SMILESCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C32H34N2O3/c1-31(2)15-16-32(3,4)25-19-27-23(18-24(25)31)28(21-11-13-22(14-12-21)30(36)37)33-26(29(35)34(27)5)17-20-9-7-6-8-10-20/h6-14,18-19,26H,15-17H2,1-5H3,(H,36,37)/t26-/m0/s1
InChIKeyWYLNMBAYOZMJOT-SANMLTNESA-N
XLogP6.16
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid?
The IUPAC name of 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid (CID 54456369) is 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid is CN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid?
The InChIKey is WYLNMBAYOZMJOT-SANMLTNESA-N. The full InChI is InChI=1S/C32H34N2O3/c1-31(2)15-16-32(3,4)25-19-27-23(18-24(25)31)28(21-11-13-22(14-12-21)30(36)37)33-26(29(35)34(27)5)17-20-9-7-6-8-10-20/h6-14,18-19,26H,15-17H2,1-5H3,(H,36,37)/t26-/m0/s1.
What are the key properties of 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid?
4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid has a molecular weight of 494.64 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-benzyl-1,7,7,10,10-pentamethyl-2-oxo-8,9-dihydro-3H-benzo[h][1,4]benzodiazepin-5-yl]benzoic acid is sourced from PubChem (CID 54456369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).