(2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H56FN9O4S2 — CID 146294941

IUPAC(2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)c2ccc(-c3ccc(C4=N[C@@H](CC(=O)N(C)C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)c(F)c2)C(C)(C)C)cc1
InChIInChI=1S/C51H56FN9O4S2/c1-27-30(4)67-50-42(27)43(55-39(25-41(62)59(9)10)46-58-57-31(5)61(46)50)34-17-15-33(16-18-34)37-22-21-36(24-38(37)52)47(63)56-45(51(6,7)8)49(65)60-23-11-12-40(60)48(64)54-28(2)32-13-19-35(20-14-32)44-29(3)53-26-66-44/h13-22,24,26,28,39-40,45H,11-12,23,25H2,1-10H3,(H,54,64)(H,56,63)/t28-,39-,40-,45?/m0/s1
InChIKeyDBDDVWOZPNQMRP-BQVFNSETSA-N
MW942.20 g/mol
LogP8.88
Rot. Bonds11

About (2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146294941) has the molecular formula C51H56FN9O4S2 and a molecular weight of 942.20 g/mol. Its IUPAC name is (2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-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-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID146294941
Molecular FormulaC51H56FN9O4S2
Molecular Weight942.20 g/mol
Exact Mass941.39
IUPAC Name(2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)c2ccc(-c3ccc(C4=N[C@@H](CC(=O)N(C)C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)c(F)c2)C(C)(C)C)cc1
InChIInChI=1S/C51H56FN9O4S2/c1-27-30(4)67-50-42(27)43(55-39(25-41(62)59(9)10)46-58-57-31(5)61(46)50)34-17-15-33(16-18-34)37-22-21-36(24-38(37)52)47(63)56-45(51(6,7)8)49(65)60-23-11-12-40(60)48(64)54-28(2)32-13-19-35(20-14-32)44-29(3)53-26-66-44/h13-22,24,26,28,39-40,45H,11-12,23,25H2,1-10H3,(H,54,64)(H,56,63)/t28-,39-,40-,45?/m0/s1
InChIKeyDBDDVWOZPNQMRP-BQVFNSETSA-N
XLogP8.88
TPSA154.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.20
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-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-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146294941) is (2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-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-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-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-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-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(NC(=O)c2ccc(-c3ccc(C4=N[C@@H](CC(=O)N(C)C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)c(F)c2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is DBDDVWOZPNQMRP-BQVFNSETSA-N. The full InChI is InChI=1S/C51H56FN9O4S2/c1-27-30(4)67-50-42(27)43(55-39(25-41(62)59(9)10)46-58-57-31(5)61(46)50)34-17-15-33(16-18-34)37-22-21-36(24-38(37)52)47(63)56-45(51(6,7)8)49(65)60-23-11-12-40(60)48(64)54-28(2)32-13-19-35(20-14-32)44-29(3)53-26-66-44/h13-22,24,26,28,39-40,45H,11-12,23,25H2,1-10H3,(H,54,64)(H,56,63)/t28-,39-,40-,45?/m0/s1.
What are the key properties of (2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 942.20 g/mol, XLogP of 8.88, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-3-fluorobenzoyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146294941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).