N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide

C32H37N5O2 — CID 143348335

IUPACN-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1ccc(N2C(=O)N(CCc3ccccc3)C/N=C(/C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C32H37N5O2/c1-33-22-30(38)35-26-16-18-27(19-17-26)37-29-15-9-8-14-28(29)31(25-12-6-3-7-13-25)34-23-36(32(37)39)21-20-24-10-4-2-5-11-24/h2,4-5,8-11,14-19,25,33H,3,6-7,12-13,20-23H2,1H3,(H,35,38)/b34-31-
InChIKeyROCLLPZMEDFJRU-NMSHJFGGSA-N
MW523.68 g/mol
LogP5.99
Rot. Bonds8

About N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide

N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide (PubChem CID 143348335) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide
PubChem CID143348335
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC NameN-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1ccc(N2C(=O)N(CCc3ccccc3)C/N=C(/C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C32H37N5O2/c1-33-22-30(38)35-26-16-18-27(19-17-26)37-29-15-9-8-14-28(29)31(25-12-6-3-7-13-25)34-23-36(32(37)39)21-20-24-10-4-2-5-11-24/h2,4-5,8-11,14-19,25,33H,3,6-7,12-13,20-23H2,1H3,(H,35,38)/b34-31-
InChIKeyROCLLPZMEDFJRU-NMSHJFGGSA-N
XLogP5.99
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide?
The IUPAC name of N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide (CID 143348335) is N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide is CNCC(=O)Nc1ccc(N2C(=O)N(CCc3ccccc3)C/N=C(/C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide?
The InChIKey is ROCLLPZMEDFJRU-NMSHJFGGSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-33-22-30(38)35-26-16-18-27(19-17-26)37-29-15-9-8-14-28(29)31(25-12-6-3-7-13-25)34-23-36(32(37)39)21-20-24-10-4-2-5-11-24/h2,4-5,8-11,14-19,25,33H,3,6-7,12-13,20-23H2,1H3,(H,35,38)/b34-31-.
What are the key properties of N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide?
N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide has a molecular weight of 523.68 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5Z)-6-cyclohexyl-2-oxo-3-(2-phenylethyl)-4H-1,3,5-benzotriazocin-1-yl]phenyl]-2-(methylamino)acetamide is sourced from PubChem (CID 143348335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).