3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid

C51H51ClN8O6S2 — CID 146312565

About 3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid

3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid (PubChem CID 146312565) has the molecular formula C51H51ClN8O6S2 and a molecular weight of 971.61 g/mol. Its IUPAC name is 3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
• PubChem CID: 146312565
• Molecular Formula: C51H51ClN8O6S2
• Molecular Weight: 971.61 g/mol
• Exact Mass: 970.31
• IUPAC Name: 3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2cc(C3CCC(C(=O)CC4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)c3c(c2)nnn3C)cc1CN1CC(C)Oc2ccccc2S1(=O)=O
• InChI: InChI=1S/C51H51ClN8O6S2/c1-27-11-12-33(20-37(27)26-59-25-28(2)66-44-9-7-8-10-45(44)68(59,64)65)39(23-46(62)63)36-21-40(49-41(22-36)55-57-58(49)6)34-13-14-35(19-34)43(61)24-42-50-56-54-31(5)60(50)51-47(29(3)30(4)67-51)48(53-42)32-15-17-38(52)18-16-32/h7-12,15-18,20-22,28,34-35,39,42H,13-14,19,23-26H2,1-6H3,(H,62,63)
• InChIKey: HBSGSXOZIFXJBZ-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 174.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.61
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid (CID 146312565) is 3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2cc(C3CCC(C(=O)CC4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)c3c(c2)nnn3C)cc1CN1CC(C)Oc2ccccc2S1(=O)=O.

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

The InChIKey is HBSGSXOZIFXJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51ClN8O6S2/c1-27-11-12-33(20-37(27)26-59-25-28(2)66-44-9-7-8-10-45(44)68(59,64)65)39(23-46(62)63)36-21-40(49-41(22-36)55-57-58(49)6)34-13-14-35(19-34)43(61)24-42-50-56-54-31(5)60(50)51-47(29(3)30(4)67-51)48(53-42)32-15-17-38(52)18-16-32/h7-12,15-18,20-22,28,34-35,39,42H,13-14,19,23-26H2,1-6H3,(H,62,63).

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

3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 971.61 g/mol, XLogP of 9.51, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[2-[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]acetyl]cyclopentyl]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 146312565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).