1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide

C53H68FN7O8S — CID 155455387

IUPAC1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C53H68FN7O8S/c1-7-37-41(59-50(66)45(37)54)30-69-51-39-26-43(68-6)40(48(55)64)25-38(39)35(28-57-51)18-16-14-12-10-8-9-11-13-15-17-19-44(63)60-47(53(3,4)5)52(67)61-29-36(62)24-42(61)49(65)56-27-33-20-22-34(23-21-33)46-32(2)58-31-70-46/h20-23,25-26,28,31,36-37,41-42,45,47,62H,7-15,17,19,24,27,29-30H2,1-6H3,(H2,55,64)(H,56,65)(H,59,66)(H,60,63)/t36-,37+,41-,42+,45+,47-/m1/s1
InChIKeyOMTXYNZVPBTRTI-LWWCJIENSA-N
MW982.23 g/mol
LogP7.08
Rot. Bonds22

About 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide

1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 155455387) has the molecular formula C53H68FN7O8S and a molecular weight of 982.23 g/mol. Its IUPAC name is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide
PubChem CID155455387
Molecular FormulaC53H68FN7O8S
Molecular Weight982.23 g/mol
Exact Mass981.48
IUPAC Name1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c2cc(C(N)=O)c(OC)cc12
InChIInChI=1S/C53H68FN7O8S/c1-7-37-41(59-50(66)45(37)54)30-69-51-39-26-43(68-6)40(48(55)64)25-38(39)35(28-57-51)18-16-14-12-10-8-9-11-13-15-17-19-44(63)60-47(53(3,4)5)52(67)61-29-36(62)24-42(61)49(65)56-27-33-20-22-34(23-21-33)46-32(2)58-31-70-46/h20-23,25-26,28,31,36-37,41-42,45,47,62H,7-15,17,19,24,27,29-30H2,1-6H3,(H2,55,64)(H,56,65)(H,59,66)(H,60,63)/t36-,37+,41-,42+,45+,47-/m1/s1
InChIKeyOMTXYNZVPBTRTI-LWWCJIENSA-N
XLogP7.08
TPSA215.17 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.23
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide (CID 155455387) is 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ncc(C#CCCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c2cc(C(N)=O)c(OC)cc12.
What is the InChIKey of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is OMTXYNZVPBTRTI-LWWCJIENSA-N. The full InChI is InChI=1S/C53H68FN7O8S/c1-7-37-41(59-50(66)45(37)54)30-69-51-39-26-43(68-6)40(48(55)64)25-38(39)35(28-57-51)18-16-14-12-10-8-9-11-13-15-17-19-44(63)60-47(53(3,4)5)52(67)61-29-36(62)24-42(61)49(65)56-27-33-20-22-34(23-21-33)46-32(2)58-31-70-46/h20-23,25-26,28,31,36-37,41-42,45,47,62H,7-15,17,19,24,27,29-30H2,1-6H3,(H2,55,64)(H,56,65)(H,59,66)(H,60,63)/t36-,37+,41-,42+,45+,47-/m1/s1.
What are the key properties of 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide?
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 982.23 g/mol, XLogP of 7.08, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[13-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-13-oxotridec-1-ynyl]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 155455387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).