tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

C50H70N8O9S2 — CID 143643353

IUPACtert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)C[C@@H](CC(=O)N1CCC[C@H]1C(N)=O)NC(=O)OC(C)(C)C.COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C17H31N3O4.C17H22N2O3S.C16H17N3O2S/c1-11(2)9-12(19-16(23)24-17(3,4)5)10-14(21)20-8-6-7-13(20)15(18)22;20-17-14-12-13(14)8-4-2-1-3-7-11-18-15-9-5-6-10-16(15)23(21,22)19-17;1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13/h11-13H,6-10H2,1-5H3,(H2,18,22)(H,19,23);4-6,8-10,13-14,18H,1-3,7,11-12H2,(H,19,20);4-9H,1-3H3,(H,17,19)(H,18,20)/b;8-4-;/t12-,13-;13-,14+;/m01./s1
InChIKeyVOLDRDWWWVLZCM-NJFIXTRKSA-N
MW991.29 g/mol
LogP7.94
Rot. Bonds10

About tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (PubChem CID 143643353) has the molecular formula C50H70N8O9S2 and a molecular weight of 991.29 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
PubChem CID143643353
Molecular FormulaC50H70N8O9S2
Molecular Weight991.29 g/mol
Exact Mass990.47
IUPAC Nametert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)C[C@@H](CC(=O)N1CCC[C@H]1C(N)=O)NC(=O)OC(C)(C)C.COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12
InChIInChI=1S/C17H31N3O4.C17H22N2O3S.C16H17N3O2S/c1-11(2)9-12(19-16(23)24-17(3,4)5)10-14(21)20-8-6-7-13(20)15(18)22;20-17-14-12-13(14)8-4-2-1-3-7-11-18-15-9-5-6-10-16(15)23(21,22)19-17;1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13/h11-13H,6-10H2,1-5H3,(H2,18,22)(H,19,23);4-6,8-10,13-14,18H,1-3,7,11-12H2,(H,19,20);4-9H,1-3H3,(H,17,19)(H,18,20)/b;8-4-;/t12-,13-;13-,14+;/m01./s1
InChIKeyVOLDRDWWWVLZCM-NJFIXTRKSA-N
XLogP7.94
TPSA244.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500991.29
LogP ≤ 57.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate
CID 59440978
(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;(2S)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 143643722
tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-3-yl]carbamate
CID 173479300
tert-butyl N-[(3R)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-3-yl]carbamate
CID 87470081
tert-butyl carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one
CID 143643401
methyl (2R)-2-[2-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-4-methylpentanoate
CID 89040341
(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 143643475
(2S)-1-acetylpyrrolidine-2-carboxamide;(5S,7R)-2,2-dioxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),17,19-triene-4,15-dione;7-methoxy-2-phenyl-1H-quinolin-4-one
CID 143643351
(2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 25056164
(2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 143643436
(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 59440937
tert-butyl N-[(2R)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70861031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (CID 143643353) is tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is CC(C)C[C@@H](CC(=O)N1CCC[C@H]1C(N)=O)NC(=O)OC(C)(C)C.COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1.O=C1NS(=O)(=O)c2ccccc2NCCCCC/C=C\[C@@H]2C[C@H]12.
What is the InChIKey of tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The InChIKey is VOLDRDWWWVLZCM-NJFIXTRKSA-N. The full InChI is InChI=1S/C17H31N3O4.C17H22N2O3S.C16H17N3O2S/c1-11(2)9-12(19-16(23)24-17(3,4)5)10-14(21)20-8-6-7-13(20)15(18)22;20-17-14-12-13(14)8-4-2-1-3-7-11-18-15-9-5-6-10-16(15)23(21,22)19-17;1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13/h11-13H,6-10H2,1-5H3,(H2,18,22)(H,19,23);4-6,8-10,13-14,18H,1-3,7,11-12H2,(H,19,20);4-9H,1-3H3,(H,17,19)(H,18,20)/b;8-4-;/t12-,13-;13-,14+;/m01./s1.
What are the key properties of tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one has a molecular weight of 991.29 g/mol, XLogP of 7.94, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate;(5S,7S,8Z)-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-4-one;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 143643353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).