N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride

C29H32Cl2N6O2S — CID 169003659

About N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride

N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride (PubChem CID 169003659) has the molecular formula C29H32Cl2N6O2S and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride
• PubChem CID: 169003659
• Molecular Formula: C29H32Cl2N6O2S
• Molecular Weight: 599.59 g/mol
• Exact Mass: 598.17
• IUPAC Name: N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(CCC(N)CO)c1)c1nnc(C)n1-2.Cl
• InChI: InChI=1S/C29H31ClN6O2S.ClH/c1-16-17(2)39-29-26(16)27(20-8-10-21(30)11-9-20)33-24(28-35-34-18(3)36(28)29)14-25(38)32-23-6-4-5-19(13-23)7-12-22(31)15-37;/h4-6,8-11,13,22,24,37H,7,12,14-15,31H2,1-3H3,(H,32,38);1H/t22?,24-;/m0./s1
• InChIKey: YIIMWFKQWIVYQW-HOUSFYCTSA-N
• XLogP: 5.50
• TPSA: 118.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride?

The IUPAC name of N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride (CID 169003659) is N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride.

What is the SMILES notation for N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride?

The canonical SMILES for N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(CCC(N)CO)c1)c1nnc(C)n1-2.Cl.

What is the InChIKey of N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride?

The InChIKey is YIIMWFKQWIVYQW-HOUSFYCTSA-N. The full InChI is InChI=1S/C29H31ClN6O2S.ClH/c1-16-17(2)39-29-26(16)27(20-8-10-21(30)11-9-20)33-24(28-35-34-18(3)36(28)29)14-25(38)32-23-6-4-5-19(13-23)7-12-22(31)15-37;/h4-6,8-11,13,22,24,37H,7,12,14-15,31H2,1-3H3,(H,32,38);1H/t22?,24-;/m0./s1.

What are the key properties of N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride?

N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride has a molecular weight of 599.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-4-hydroxybutyl)phenyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;hydrochloride is sourced from PubChem (CID 169003659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).