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

C32H37N5O5 — CID 16731537

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

2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid (PubChem CID 16731537) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid
• PubChem CID: 16731537
• Molecular Formula: C32H37N5O5
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.28
• IUPAC Name: 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc3c2ccn3CC(=O)O)N=C(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C32H37N5O5/c1-32(2,3)27(38)18-36-26-14-8-7-12-23(26)30(21-10-5-4-6-11-21)34-37(31(36)42)19-28(39)33-24-13-9-15-25-22(24)16-17-35(25)20-29(40)41/h7-9,12-17,21H,4-6,10-11,18-20H2,1-3H3,(H,33,39)(H,40,41)
• InChIKey: CKFFHZHALRTQOD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 124.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid?

The IUPAC name of 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid (CID 16731537) is 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid is CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc3c2ccn3CC(=O)O)N=C(C2CCCCC2)c2ccccc21.

What is the InChIKey of 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid?

The InChIKey is CKFFHZHALRTQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-32(2,3)27(38)18-36-26-14-8-7-12-23(26)30(21-10-5-4-6-11-21)34-37(31(36)42)19-28(39)33-24-13-9-15-25-22(24)16-17-35(25)20-29(40)41/h7-9,12-17,21H,4-6,10-11,18-20H2,1-3H3,(H,33,39)(H,40,41).

What are the key properties of 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid?

2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid has a molecular weight of 571.68 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]indol-1-yl]acetic acid is sourced from PubChem (CID 16731537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).