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

C50H54FN9O4S2 — CID 146294928

IUPAC1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)N[C@H](C(=O)N4CCCC4C(=O)NC(C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C50H54FN9O4S2/c1-26-29(4)66-49-41(26)42(55-38(24-40(61)52-9)45-58-57-30(5)60(45)49)33-16-14-32(15-17-33)36-21-20-35(23-37(36)51)46(62)56-44(50(6,7)8)48(64)59-22-10-11-39(59)47(63)54-27(2)31-12-18-34(19-13-31)43-28(3)53-25-65-43/h12-21,23,25,27,38-39,44H,10-11,22,24H2,1-9H3,(H,52,61)(H,54,63)(H,56,62)/t27?,38-,39?,44+/m0/s1
InChIKeyASHZSQWTNYVHQQ-NMNSUKLFSA-N
MW928.17 g/mol
LogP8.53
Rot. Bonds11

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

1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146294928) has the molecular formula C50H54FN9O4S2 and a molecular weight of 928.17 g/mol. Its IUPAC name is 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID146294928
Molecular FormulaC50H54FN9O4S2
Molecular Weight928.17 g/mol
Exact Mass927.37
IUPAC Name1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)N[C@H](C(=O)N4CCCC4C(=O)NC(C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIInChI=1S/C50H54FN9O4S2/c1-26-29(4)66-49-41(26)42(55-38(24-40(61)52-9)45-58-57-30(5)60(45)49)33-16-14-32(15-17-33)36-21-20-35(23-37(36)51)46(62)56-44(50(6,7)8)48(64)59-22-10-11-39(59)47(63)54-27(2)31-12-18-34(19-13-31)43-28(3)53-25-65-43/h12-21,23,25,27,38-39,44H,10-11,22,24H2,1-9H3,(H,52,61)(H,54,63)(H,56,62)/t27?,38-,39?,44+/m0/s1
InChIKeyASHZSQWTNYVHQQ-NMNSUKLFSA-N
XLogP8.53
TPSA163.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.17
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[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 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146294928) is 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CNC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)N[C@H](C(=O)N4CCCC4C(=O)NC(C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3F)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.
What is the InChIKey of 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ASHZSQWTNYVHQQ-NMNSUKLFSA-N. The full InChI is InChI=1S/C50H54FN9O4S2/c1-26-29(4)66-49-41(26)42(55-38(24-40(61)52-9)45-58-57-30(5)60(45)49)33-16-14-32(15-17-33)36-21-20-35(23-37(36)51)46(62)56-44(50(6,7)8)48(64)59-22-10-11-39(59)47(63)54-27(2)31-12-18-34(19-13-31)43-28(3)53-25-65-43/h12-21,23,25,27,38-39,44H,10-11,22,24H2,1-9H3,(H,52,61)(H,54,63)(H,56,62)/t27?,38-,39?,44+/m0/s1.
What are the key properties of 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 928.17 g/mol, XLogP of 8.53, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[3-fluoro-4-[4-[(9S)-4,5,13-trimethyl-9-[2-(methylamino)-2-oxoethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]benzoyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146294928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).