2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide

C37H53N5O4 — CID 69406027

IUPAC2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide
SMILESCOc1cc2c(cc1OC)N(c1ccc(NC(=O)C(N)C(C)C)cc1)C(=O)N(C1CC(C)(C)CC(C)(C)C1)N=C2C1CCCCC1
InChIInChI=1S/C37H53N5O4/c1-23(2)32(38)34(43)39-25-14-16-26(17-15-25)41-29-19-31(46-8)30(45-7)18-28(29)33(24-12-10-9-11-13-24)40-42(35(41)44)27-20-36(3,4)22-37(5,6)21-27/h14-19,23-24,27,32H,9-13,20-22,38H2,1-8H3,(H,39,43)
InChIKeySWVBBGPZWSKAQG-UHFFFAOYSA-N
MW631.86 g/mol
LogP8.09
Rot. Bonds8

About 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide

2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide (PubChem CID 69406027) has the molecular formula C37H53N5O4 and a molecular weight of 631.86 g/mol. Its IUPAC name is 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide
PubChem CID69406027
Molecular FormulaC37H53N5O4
Molecular Weight631.86 g/mol
Exact Mass631.41
IUPAC Name2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide
SMILESCOc1cc2c(cc1OC)N(c1ccc(NC(=O)C(N)C(C)C)cc1)C(=O)N(C1CC(C)(C)CC(C)(C)C1)N=C2C1CCCCC1
InChIInChI=1S/C37H53N5O4/c1-23(2)32(38)34(43)39-25-14-16-26(17-15-25)41-29-19-31(46-8)30(45-7)18-28(29)33(24-12-10-9-11-13-24)40-42(35(41)44)27-20-36(3,4)22-37(5,6)21-27/h14-19,23-24,27,32H,9-13,20-22,38H2,1-8H3,(H,39,43)
InChIKeySWVBBGPZWSKAQG-UHFFFAOYSA-N
XLogP8.09
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide (CID 69406027) is 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide is COc1cc2c(cc1OC)N(c1ccc(NC(=O)C(N)C(C)C)cc1)C(=O)N(C1CC(C)(C)CC(C)(C)C1)N=C2C1CCCCC1.
What is the InChIKey of 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide?
The InChIKey is SWVBBGPZWSKAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O4/c1-23(2)32(38)34(43)39-25-14-16-26(17-15-25)41-29-19-31(46-8)30(45-7)18-28(29)33(24-12-10-9-11-13-24)40-42(35(41)44)27-20-36(3,4)22-37(5,6)21-27/h14-19,23-24,27,32H,9-13,20-22,38H2,1-8H3,(H,39,43).
What are the key properties of 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide?
2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide has a molecular weight of 631.86 g/mol, XLogP of 8.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[5-cyclohexyl-7,8-dimethoxy-2-oxo-3-(3,3,5,5-tetramethylcyclohexyl)-1,3,4-benzotriazepin-1-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 69406027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).