3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C51H56ClN9O7S2 — CID 146312575

IUPAC3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)c2)cc2nnn(C)c12
InChIInChI=1S/C51H56ClN9O7S2/c1-30-12-13-35(41(27-46(63)64)36-25-42-49(44(26-36)67-7)60(6)58-56-42)24-37(30)29-59(5)70(65,66)40-20-18-39(19-21-40)68-23-11-9-8-10-22-53-45(62)28-43-50-57-55-33(4)61(50)51-47(31(2)32(3)69-51)48(54-43)34-14-16-38(52)17-15-34/h12-21,24-26,41,43H,8-11,22-23,27-29H2,1-7H3,(H,53,62)(H,63,64)/t41?,43-/m0/s1
InChIKeyMHPYXPONGLYVEH-FMMKXHLHSA-N
MW1006.65 g/mol
LogP8.97
Rot. Bonds20

About 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146312575) has the molecular formula C51H56ClN9O7S2 and a molecular weight of 1006.65 g/mol. Its IUPAC name is 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID146312575
Molecular FormulaC51H56ClN9O7S2
Molecular Weight1006.65 g/mol
Exact Mass1005.34
IUPAC Name3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccc(OCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3)c2)cc2nnn(C)c12
InChIInChI=1S/C51H56ClN9O7S2/c1-30-12-13-35(41(27-46(63)64)36-25-42-49(44(26-36)67-7)60(6)58-56-42)24-37(30)29-59(5)70(65,66)40-20-18-39(19-21-40)68-23-11-9-8-10-22-53-45(62)28-43-50-57-55-33(4)61(50)51-47(31(2)32(3)69-51)48(54-43)34-14-16-38(52)17-15-34/h12-21,24-26,41,43H,8-11,22-23,27-29H2,1-7H3,(H,53,62)(H,63,64)/t41?,43-/m0/s1
InChIKeyMHPYXPONGLYVEH-FMMKXHLHSA-N
XLogP8.97
TPSA196.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.65
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 146312575) is 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[3-[[[4-[6-[[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]hexoxy]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(OCCCCCCNC(=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-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is MHPYXPONGLYVEH-FMMKXHLHSA-N. The full InChI is InChI=1S/C51H56ClN9O7S2/c1-30-12-13-35(41(27-46(63)64)36-25-42-49(44(26-36)67-7)60(6)58-56-42)24-37(30)29-59(5)70(65,66)40-20-18-39(19-21-40)68-23-11-9-8-10-22-53-45(62)28-43-50-57-55-33(4)61(50)51-47(31(2)32(3)69-51)48(54-43)34-14-16-38(52)17-15-34/h12-21,24-26,41,43H,8-11,22-23,27-29H2,1-7H3,(H,53,62)(H,63,64)/t41?,43-/m0/s1.
What are the key properties of 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 1006.65 g/mol, XLogP of 8.97, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[4-[6-[[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]hexoxy]phenyl]sulfonyl-methylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146312575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).