(2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H70ClFN12O5S3 — CID 166535673

About (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535673) has the molecular formula C59H70ClFN12O5S3 and a molecular weight of 1177.94 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166535673
• Molecular Formula: C59H70ClFN12O5S3
• Molecular Weight: 1177.94 g/mol
• Exact Mass: 1176.44
• IUPAC Name: (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCOCCCN2CCN(C[C@H]3CSc4c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc5c(N6CC7CCC(C6)N7)nc(=O)n3c45)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H70ClFN12O5S3/c1-33(35-9-11-36(12-10-35)50-34(2)64-32-80-50)65-56(75)45-8-6-19-72(45)57(76)53(59(3,4)5)67-46(74)17-25-78-24-7-18-69-20-22-70(23-21-69)30-39-31-79-52-48(40-15-16-44(61)51-47(40)42(27-62)54(63)81-51)43(60)26-41-49(52)73(39)58(77)68-55(41)71-28-37-13-14-38(29-71)66-37/h9-12,15-16,26,32-33,37-39,45,53,66H,6-8,13-14,17-25,28-31,63H2,1-5H3,(H,65,75)(H,67,74)/t33-,37?,38?,39-,45-,53+/m0/s1
• InChIKey: SDTBADKOCACIJN-LRUQBCSPSA-N
• XLogP: 8.36
• TPSA: 207.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.94
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	4
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 (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535673) is (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCOCCCN2CCN(C[C@H]3CSc4c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc5c(N6CC7CCC(C6)N7)nc(=O)n3c45)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SDTBADKOCACIJN-LRUQBCSPSA-N. The full InChI is InChI=1S/C59H70ClFN12O5S3/c1-33(35-9-11-36(12-10-35)50-34(2)64-32-80-50)65-56(75)45-8-6-19-72(45)57(76)53(59(3,4)5)67-46(74)17-25-78-24-7-18-69-20-22-70(23-21-69)30-39-31-79-52-48(40-15-16-44(61)51-47(40)42(27-62)54(63)81-51)43(60)26-41-49(52)73(39)58(77)68-55(41)71-28-37-13-14-38(29-71)66-37/h9-12,15-16,26,32-33,37-39,45,53,66H,6-8,13-14,17-25,28-31,63H2,1-5H3,(H,65,75)(H,67,74)/t33-,37?,38?,39-,45-,53+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1177.94 g/mol, XLogP of 8.36, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[3-[3-[4-[[(12S)-8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]methyl]piperazin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).