2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid

C30H36N4O6 — CID 16732018

IUPAC2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(OCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C30H36N4O6/c1-30(2,3)25(35)17-33-24-15-8-7-14-23(24)28(20-10-5-4-6-11-20)32-34(29(33)39)18-26(36)31-21-12-9-13-22(16-21)40-19-27(37)38/h7-9,12-16,20H,4-6,10-11,17-19H2,1-3H3,(H,31,36)(H,37,38)
InChIKeyVNWAZONWSAWPPA-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.93
Rot. Bonds9

About 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid

2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid (PubChem CID 16732018) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid
PubChem CID16732018
Molecular FormulaC30H36N4O6
Molecular Weight548.64 g/mol
Exact Mass548.26
IUPAC Name2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid
SMILESCC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(OCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C30H36N4O6/c1-30(2,3)25(35)17-33-24-15-8-7-14-23(24)28(20-10-5-4-6-11-20)32-34(29(33)39)18-26(36)31-21-12-9-13-22(16-21)40-19-27(37)38/h7-9,12-16,20H,4-6,10-11,17-19H2,1-3H3,(H,31,36)(H,37,38)
InChIKeyVNWAZONWSAWPPA-UHFFFAOYSA-N
XLogP4.93
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid (CID 16732018) is 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid is CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(OCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid?
The InChIKey is VNWAZONWSAWPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-30(2,3)25(35)17-33-24-15-8-7-14-23(24)28(20-10-5-4-6-11-20)32-34(29(33)39)18-26(36)31-21-12-9-13-22(16-21)40-19-27(37)38/h7-9,12-16,20H,4-6,10-11,17-19H2,1-3H3,(H,31,36)(H,37,38).
What are the key properties of 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid?
2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid has a molecular weight of 548.64 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 16732018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).