2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C37H54N10O8 — CID 16733180

IUPAC2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCN(c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)c1nn[nH]n1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C30H37N9O3.C7H17NO5/c1-30(2,3)25(40)18-38-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)34-39(29(38)42)19-26(41)31-21-13-10-14-22(17-21)37(4)28-32-35-36-33-28;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-10,13-17,20H,5-7,11-12,18-19H2,1-4H3,(H,31,41)(H,32,33,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyJYKQFOBAKIVLIO-WZTVWXICSA-N
MW766.90 g/mol
LogP1.39
Rot. Bonds14

About 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 16733180) has the molecular formula C37H54N10O8 and a molecular weight of 766.90 g/mol. Its IUPAC name is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID16733180
Molecular FormulaC37H54N10O8
Molecular Weight766.90 g/mol
Exact Mass766.41
IUPAC Name2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCN(c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)c1nn[nH]n1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C30H37N9O3.C7H17NO5/c1-30(2,3)25(40)18-38-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)34-39(29(38)42)19-26(41)31-21-13-10-14-22(17-21)37(4)28-32-35-36-33-28;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-10,13-17,20H,5-7,11-12,18-19H2,1-4H3,(H,31,41)(H,32,33,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyJYKQFOBAKIVLIO-WZTVWXICSA-N
XLogP1.39
TPSA252.96 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 51.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 16733180) is 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CN(c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1)c1nn[nH]n1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is JYKQFOBAKIVLIO-WZTVWXICSA-N. The full InChI is InChI=1S/C30H37N9O3.C7H17NO5/c1-30(2,3)25(40)18-38-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)34-39(29(38)42)19-26(41)31-21-13-10-14-22(17-21)37(4)28-32-35-36-33-28;1-8-2-4(10)6(12)7(13)5(11)3-9/h8-10,13-17,20H,5-7,11-12,18-19H2,1-4H3,(H,31,41)(H,32,33,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 766.90 g/mol, XLogP of 1.39, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 16733180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).