(3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C52H55ClN8O7S2 — CID 161431071

About (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

(3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 161431071) has the molecular formula C52H55ClN8O7S2 and a molecular weight of 1003.65 g/mol. Its IUPAC name is (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 161431071
• Molecular Formula: C52H55ClN8O7S2
• Molecular Weight: 1003.65 g/mol
• Exact Mass: 1002.33
• IUPAC Name: (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COc1cc([C@@H](CC(=O)O)c2cccc(CN3C[C@@H](C)Oc4cc(CCCCCCC(=O)CC5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)ccc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C52H55ClN8O7S2/c1-30-28-60(29-35-13-11-14-37(22-35)41(27-47(63)64)38-24-42-50(45(25-38)67-6)59(5)58-56-42)70(65,66)46-21-16-34(23-44(46)68-30)12-9-7-8-10-15-40(62)26-43-51-57-55-33(4)61(51)52-48(31(2)32(3)69-52)49(54-43)36-17-19-39(53)20-18-36/h11,13-14,16-25,30,41,43H,7-10,12,15,26-29H2,1-6H3,(H,63,64)/t30-,41+,43?/m1/s1
• InChIKey: IEQZPWOJZFYFRT-WJMSGLSKSA-N
• XLogP: 9.82
• TPSA: 183.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.65
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 161431071) is (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc([C@@H](CC(=O)O)c2cccc(CN3C[C@@H](C)Oc4cc(CCCCCCC(=O)CC5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)ccc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is IEQZPWOJZFYFRT-WJMSGLSKSA-N. The full InChI is InChI=1S/C52H55ClN8O7S2/c1-30-28-60(29-35-13-11-14-37(22-35)41(27-47(63)64)38-24-42-50(45(25-38)67-6)59(5)58-56-42)70(65,66)46-21-16-34(23-44(46)68-30)12-9-7-8-10-15-40(62)26-43-51-57-55-33(4)61(51)52-48(31(2)32(3)69-52)49(54-43)36-17-19-39(53)20-18-36/h11,13-14,16-25,30,41,43H,7-10,12,15,26-29H2,1-6H3,(H,63,64)/t30-,41+,43?/m1/s1.

What are the key properties of (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

(3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 1003.65 g/mol, XLogP of 9.82, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[[(4R)-7-[8-[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]-7-oxooctyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 161431071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).