N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide

C39H43N5O2 — CID 69407842

IUPACN-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide
SMILESCNC(C(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3-c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1)C(C)C
InChIInChI=1S/C39H43N5O2/c1-27(2)36(40-3)38(45)41-31-22-24-32(25-23-31)44-35-21-13-12-20-34(35)37(29-16-8-5-9-17-29)42-43(39(44)46)26-30-18-10-11-19-33(30)28-14-6-4-7-15-28/h4,6-7,10-15,18-25,27,29,36,40H,5,8-9,16-17,26H2,1-3H3,(H,41,45)
InChIKeyKQBPOSXLBCXWCZ-UHFFFAOYSA-N
MW613.81 g/mol
LogP8.59
Rot. Bonds9

About N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide

N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide (PubChem CID 69407842) has the molecular formula C39H43N5O2 and a molecular weight of 613.81 g/mol. Its IUPAC name is N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide
PubChem CID69407842
Molecular FormulaC39H43N5O2
Molecular Weight613.81 g/mol
Exact Mass613.34
IUPAC NameN-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide
SMILESCNC(C(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3-c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1)C(C)C
InChIInChI=1S/C39H43N5O2/c1-27(2)36(40-3)38(45)41-31-22-24-32(25-23-31)44-35-21-13-12-20-34(35)37(29-16-8-5-9-17-29)42-43(39(44)46)26-30-18-10-11-19-33(30)28-14-6-4-7-15-28/h4,6-7,10-15,18-25,27,29,36,40H,5,8-9,16-17,26H2,1-3H3,(H,41,45)
InChIKeyKQBPOSXLBCXWCZ-UHFFFAOYSA-N
XLogP8.59
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide (CID 69407842) is N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide is CNC(C(=O)Nc1ccc(N2C(=O)N(Cc3ccccc3-c3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1)C(C)C.
What is the InChIKey of N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is KQBPOSXLBCXWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O2/c1-27(2)36(40-3)38(45)41-31-22-24-32(25-23-31)44-35-21-13-12-20-34(35)37(29-16-8-5-9-17-29)42-43(39(44)46)26-30-18-10-11-19-33(30)28-14-6-4-7-15-28/h4,6-7,10-15,18-25,27,29,36,40H,5,8-9,16-17,26H2,1-3H3,(H,41,45).
What are the key properties of N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide?
N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 613.81 g/mol, XLogP of 8.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 69407842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).