methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate

C28H27Cl2FN4O5 — CID 154999424

IUPACmethyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C(=O)C[C@@H]2N[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H](c3cccc(Cl)c3F)[C@@H]2N)c(N)c1OC
InChIInChI=1S/C28H27Cl2FN4O5/c1-39-26-17(28(38)40-2)10-9-15(23(26)32)20(36)12-19-24(33)21(16-7-4-8-18(30)22(16)31)25(35-19)27(37)34-14-6-3-5-13(29)11-14/h3-11,19,21,24-25,35H,12,32-33H2,1-2H3,(H,34,37)/t19-,21-,24+,25+/m0/s1
InChIKeyBGOXKUGIZYPGRA-VFXZHPAVSA-N
MW589.45 g/mol
LogP4.17
Rot. Bonds8

About methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate

methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate (PubChem CID 154999424) has the molecular formula C28H27Cl2FN4O5 and a molecular weight of 589.45 g/mol. Its IUPAC name is methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate
PubChem CID154999424
Molecular FormulaC28H27Cl2FN4O5
Molecular Weight589.45 g/mol
Exact Mass588.13
IUPAC Namemethyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C(=O)C[C@@H]2N[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H](c3cccc(Cl)c3F)[C@@H]2N)c(N)c1OC
InChIInChI=1S/C28H27Cl2FN4O5/c1-39-26-17(28(38)40-2)10-9-15(23(26)32)20(36)12-19-24(33)21(16-7-4-8-18(30)22(16)31)25(35-19)27(37)34-14-6-3-5-13(29)11-14/h3-11,19,21,24-25,35H,12,32-33H2,1-2H3,(H,34,37)/t19-,21-,24+,25+/m0/s1
InChIKeyBGOXKUGIZYPGRA-VFXZHPAVSA-N
XLogP4.17
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.45
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate with MolForge

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Related Compounds

ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
CID 145021331
6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-[hydroxy(methoxy)methyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-5-carboxamide
CID 123290379
methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate
CID 66666972
3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-2-N-methyl-1-azaspiro[4.5]decane-2,4-dicarboxamide
CID 146410775
methyl 2-chloro-4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 67378599
methyl 4-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole]-2'-yl]-3-amino-2-methoxybenzoate
CID 129028988
methyl 4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoate
CID 143958843
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
methyl 4-amino-3-[2-[(2'S,3S,3'S,4'S)-3'-amino-6-chloro-4'-(3-chloro-2-fluorophenyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]benzoate
CID 129271285
(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
CID 145289480
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(3-methylbut-2-enyl)-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
CID 154999339
4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-[(5-chlorothiophen-3-yl)carbamoyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 163663890

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate (CID 154999424) is methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate is COC(=O)c1ccc(C(=O)C[C@@H]2N[C@@H](C(=O)Nc3cccc(Cl)c3)[C@@H](c3cccc(Cl)c3F)[C@@H]2N)c(N)c1OC.
What is the InChIKey of methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate?
The InChIKey is BGOXKUGIZYPGRA-VFXZHPAVSA-N. The full InChI is InChI=1S/C28H27Cl2FN4O5/c1-39-26-17(28(38)40-2)10-9-15(23(26)32)20(36)12-19-24(33)21(16-7-4-8-18(30)22(16)31)25(35-19)27(37)34-14-6-3-5-13(29)11-14/h3-11,19,21,24-25,35H,12,32-33H2,1-2H3,(H,34,37)/t19-,21-,24+,25+/m0/s1.
What are the key properties of methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate?
methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate has a molecular weight of 589.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-[(2S,3S,4S,5R)-3-amino-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]pyrrolidin-2-yl]acetyl]-2-methoxybenzoate is sourced from PubChem (CID 154999424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).