ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate

C52H55ClN10O8S2 — CID 162414739

About ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate

ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate (PubChem CID 162414739) has the molecular formula C52H55ClN10O8S2 and a molecular weight of 1047.66 g/mol. Its IUPAC name is ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate
• PubChem CID: 162414739
• Molecular Formula: C52H55ClN10O8S2
• Molecular Weight: 1047.66 g/mol
• Exact Mass: 1046.33
• IUPAC Name: ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate
• SMILES: CCOC(=O)C[C@@H](c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1cc(OCCNC(=O)CNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)c2c(c1)nnn2C
• InChI: InChI=1S/C52H55ClN10O8S2/c1-8-69-47(66)24-39(35-14-13-29(2)37(21-35)28-62-27-30(3)71-42-11-9-10-12-44(42)73(62,67)68)36-22-40-50(61(7)60-58-40)43(23-36)70-20-19-54-46(65)26-55-45(64)25-41-51-59-57-33(6)63(51)52-48(31(4)32(5)72-52)49(56-41)34-15-17-38(53)18-16-34/h9-18,21-23,30,39,41H,8,19-20,24-28H2,1-7H3,(H,54,65)(H,55,64)/t30-,39+,41+/m1/s1
• InChIKey: IELFRNBYIDDQHB-QZNHJORUSA-N
• XLogP: 7.15
• TPSA: 214.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.66
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate (CID 162414739) is ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate is CCOC(=O)C[C@@H](c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1cc(OCCNC(=O)CNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)c2c(c1)nnn2C.

What is the InChIKey of ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?

The InChIKey is IELFRNBYIDDQHB-QZNHJORUSA-N. The full InChI is InChI=1S/C52H55ClN10O8S2/c1-8-69-47(66)24-39(35-14-13-29(2)37(21-35)28-62-27-30(3)71-42-11-9-10-12-44(42)73(62,67)68)36-22-40-50(61(7)60-58-40)43(23-36)70-20-19-54-46(65)26-55-45(64)25-41-51-59-57-33(6)63(51)52-48(31(4)32(5)72-52)49(56-41)34-15-17-38(53)18-16-34/h9-18,21-23,30,39,41H,8,19-20,24-28H2,1-7H3,(H,54,65)(H,55,64)/t30-,39+,41+/m1/s1.

What are the key properties of ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?

ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate has a molecular weight of 1047.66 g/mol, XLogP of 7.15, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[7-[2-[[2-[[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]acetyl]amino]acetyl]amino]ethoxy]-1-methylbenzotriazol-5-yl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 162414739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).