3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid

C35H40N4O5 — CID 16732916

IUPAC3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C35H40N4O5/c40-30(35-17-22-13-23(18-35)15-24(14-22)19-35)20-38-29-12-5-4-11-28(29)32(25-7-2-1-3-8-25)37-39(34(38)44)21-31(41)36-27-10-6-9-26(16-27)33(42)43/h4-6,9-12,16,22-25H,1-3,7-8,13-15,17-21H2,(H,36,41)(H,42,43)
InChIKeyLWFUCTBCDZRRHU-UHFFFAOYSA-N
MW596.73 g/mol
LogP6.34
Rot. Bonds8

About 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid

3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid (PubChem CID 16732916) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
PubChem CID16732916
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Name3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C35H40N4O5/c40-30(35-17-22-13-23(18-35)15-24(14-22)19-35)20-38-29-12-5-4-11-28(29)32(25-7-2-1-3-8-25)37-39(34(38)44)21-31(41)36-27-10-6-9-26(16-27)33(42)43/h4-6,9-12,16,22-25H,1-3,7-8,13-15,17-21H2,(H,36,41)(H,42,43)
InChIKeyLWFUCTBCDZRRHU-UHFFFAOYSA-N
XLogP6.34
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid (CID 16732916) is 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid is O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C23CC4CC(CC(C4)C2)C3)C1=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is LWFUCTBCDZRRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5/c40-30(35-17-22-13-23(18-35)15-24(14-22)19-35)20-38-29-12-5-4-11-28(29)32(25-7-2-1-3-8-25)37-39(34(38)44)21-31(41)36-27-10-6-9-26(16-27)33(42)43/h4-6,9-12,16,22-25H,1-3,7-8,13-15,17-21H2,(H,36,41)(H,42,43).
What are the key properties of 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid?
3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 596.73 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[2-(1-adamantyl)-2-oxoethyl]-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 16732916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).