methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate

C31H32ClFN4O5S — CID 69335201

IUPACmethyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1
InChIInChI=1S/C31H32ClFN4O5S/c1-18(42-28-9-6-12-37(28)31-34-16-20(43-31)10-11-29(39)41-3)27(38)14-19-13-23(32)25(15-24(19)33)35-30(40)22-17-36(2)26-8-5-4-7-21(22)26/h4-5,7-8,13,15-18,28H,6,9-12,14H2,1-3H3,(H,35,40)/t18?,28-/m0/s1
InChIKeyWUFGCFVHUKLXOV-QGRUVSRESA-N
MW627.14 g/mol
LogP5.93
Rot. Bonds11

About methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 69335201) has the molecular formula C31H32ClFN4O5S and a molecular weight of 627.14 g/mol. Its IUPAC name is methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID69335201
Molecular FormulaC31H32ClFN4O5S
Molecular Weight627.14 g/mol
Exact Mass626.18
IUPAC Namemethyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1
InChIInChI=1S/C31H32ClFN4O5S/c1-18(42-28-9-6-12-37(28)31-34-16-20(43-31)10-11-29(39)41-3)27(38)14-19-13-23(32)25(15-24(19)33)35-30(40)22-17-36(2)26-8-5-4-7-21(22)26/h4-5,7-8,13,15-18,28H,6,9-12,14H2,1-3H3,(H,35,40)/t18?,28-/m0/s1
InChIKeyWUFGCFVHUKLXOV-QGRUVSRESA-N
XLogP5.93
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate with MolForge

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Related Compounds

3-[2-[(2S)-2-[[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxymethyl]pyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid
CID 69435460
3-[2-[(2S)-2-[4-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-methyl-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoic acid
CID 69336980
methyl 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 58984832
3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11642969
methyl 3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(ethoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 58985000
3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 58984941
tert-butyl 2-[(2S)-1-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]oxypropanoate
CID 69336725
methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate
CID 69336309
3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11592601
3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 11549076
methyl 3-[2-[(2S,4S)-1-[2-[2-fluoro-5-(iodomethyl)-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 89327245
ethyl 4-[[1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 67406252

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate (CID 69335201) is methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc(N2CCC[C@@H]2OC(C)C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1.
What is the InChIKey of methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is WUFGCFVHUKLXOV-QGRUVSRESA-N. The full InChI is InChI=1S/C31H32ClFN4O5S/c1-18(42-28-9-6-12-37(28)31-34-16-20(43-31)10-11-29(39)41-3)27(38)14-19-13-23(32)25(15-24(19)33)35-30(40)22-17-36(2)26-8-5-4-7-21(22)26/h4-5,7-8,13,15-18,28H,6,9-12,14H2,1-3H3,(H,35,40)/t18?,28-/m0/s1.
What are the key properties of methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 627.14 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S)-2-[4-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-3-oxobutan-2-yl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 69335201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).