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

C31H33ClFN5O5S — CID 58984832

IUPACmethyl 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
SMILESCOC(=O)CCc1cnc([C@@H]2C[C@H](N(C)OC)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1
InChIInChI=1S/C31H33ClFN5O5S/c1-36-17-22(21-7-5-6-8-26(21)36)30(41)35-25-14-24(33)18(11-23(25)32)12-28(39)38-16-19(37(2)43-4)13-27(38)31-34-15-20(44-31)9-10-29(40)42-3/h5-8,11,14-15,17,19,27H,9-10,12-13,16H2,1-4H3,(H,35,41)/t19-,27-/m0/s1
InChIKeyMRPOVVZCADBLNZ-PPHZAIPVSA-N
MW642.15 g/mol
LogP5.16
Rot. Bonds10

About 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

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 (PubChem CID 58984832) has the molecular formula C31H33ClFN5O5S and a molecular weight of 642.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID58984832
Molecular FormulaC31H33ClFN5O5S
Molecular Weight642.15 g/mol
Exact Mass641.19
IUPAC Namemethyl 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
SMILESCOC(=O)CCc1cnc([C@@H]2C[C@H](N(C)OC)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1
InChIInChI=1S/C31H33ClFN5O5S/c1-36-17-22(21-7-5-6-8-26(21)36)30(41)35-25-14-24(33)18(11-23(25)32)12-28(39)38-16-19(37(2)43-4)13-27(38)31-34-15-20(44-31)9-10-29(40)42-3/h5-8,11,14-15,17,19,27H,9-10,12-13,16H2,1-4H3,(H,35,41)/t19-,27-/m0/s1
InChIKeyMRPOVVZCADBLNZ-PPHZAIPVSA-N
XLogP5.16
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.15
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCc1cnc([C@@H]2C[C@H](N(C)OC)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)s1.
What is the InChIKey of 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?
The InChIKey is MRPOVVZCADBLNZ-PPHZAIPVSA-N. The full InChI is InChI=1S/C31H33ClFN5O5S/c1-36-17-22(21-7-5-6-8-26(21)36)30(41)35-25-14-24(33)18(11-23(25)32)12-28(39)38-16-19(37(2)43-4)13-27(38)31-34-15-20(44-31)9-10-29(40)42-3/h5-8,11,14-15,17,19,27H,9-10,12-13,16H2,1-4H3,(H,35,41)/t19-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 642.15 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58984832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).