3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C53H60ClN9O10S2 — CID 146312586

About 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146312586) has the molecular formula C53H60ClN9O10S2 and a molecular weight of 1082.70 g/mol. Its IUPAC name is 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 146312586
• Molecular Formula: C53H60ClN9O10S2
• Molecular Weight: 1082.70 g/mol
• Exact Mass: 1081.36
• IUPAC Name: 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)c2)cc2nnn(C)c12
• InChI: InChI=1S/C53H60ClN9O10S2/c1-32-8-9-37(43(29-48(65)66)38-27-44-51(46(28-38)69-7)62(6)60-58-44)26-39(32)31-61(5)75(67,68)42-16-14-41(15-17-42)73-25-24-72-23-22-71-21-20-70-19-18-55-47(64)30-45-52-59-57-35(4)63(52)53-49(33(2)34(3)74-53)50(56-45)36-10-12-40(54)13-11-36/h8-17,26-28,43,45H,18-25,29-31H2,1-7H3,(H,55,64)(H,65,66)/t43?,45-/m0/s1
• InChIKey: DKNRFKVTKCOYGD-PIKKEYEMSA-N
• XLogP: 7.46
• TPSA: 223.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.70
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 146312586) is 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)c2)cc2nnn(C)c12.

What is the InChIKey of 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is DKNRFKVTKCOYGD-PIKKEYEMSA-N. The full InChI is InChI=1S/C53H60ClN9O10S2/c1-32-8-9-37(43(29-48(65)66)38-27-44-51(46(28-38)69-7)62(6)60-58-44)26-39(32)31-61(5)75(67,68)42-16-14-41(15-17-42)73-25-24-72-23-22-71-21-20-70-19-18-55-47(64)30-45-52-59-57-35(4)63(52)53-49(33(2)34(3)74-53)50(56-45)36-10-12-40(54)13-11-36/h8-17,26-28,43,45H,18-25,29-31H2,1-7H3,(H,55,64)(H,65,66)/t43?,45-/m0/s1.

What are the key properties of 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 1082.70 g/mol, XLogP of 7.46, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[4-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146312586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).