[(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

C30H38N4O5S — CID 44550937

IUPAC[(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCc1csc(N[C@H](C(=O)N2C[C@H](OC(=O)N3Cc4cccc(C=C)c4C3)C[C@H]2C(=O)OC)C(C)C)n1
InChIInChI=1S/C30H38N4O5S/c1-6-8-9-13-22-18-40-29(31-22)32-26(19(3)4)27(35)34-16-23(14-25(34)28(36)38-5)39-30(37)33-15-21-12-10-11-20(7-2)24(21)17-33/h6-7,10-12,18-19,23,25-26H,1-2,8-9,13-17H2,3-5H3,(H,31,32)/t23-,25+,26+/m1/s1
InChIKeyNUFNKARVVLQCDV-AFESJLNVSA-N
MW566.72 g/mol
LogP5.03
Rot. Bonds11

About [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 44550937) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID44550937
Molecular FormulaC30H38N4O5S
Molecular Weight566.72 g/mol
Exact Mass566.26
IUPAC Name[(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCCc1csc(N[C@H](C(=O)N2C[C@H](OC(=O)N3Cc4cccc(C=C)c4C3)C[C@H]2C(=O)OC)C(C)C)n1
InChIInChI=1S/C30H38N4O5S/c1-6-8-9-13-22-18-40-29(31-22)32-26(19(3)4)27(35)34-16-23(14-25(34)28(36)38-5)39-30(37)33-15-21-12-10-11-20(7-2)24(21)17-33/h6-7,10-12,18-19,23,25-26H,1-2,8-9,13-17H2,3-5H3,(H,31,32)/t23-,25+,26+/m1/s1
InChIKeyNUFNKARVVLQCDV-AFESJLNVSA-N
XLogP5.03
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 70311069
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 59856453
[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 45379617
[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25132649
[(3R)-5-[(3S)-3-(2,2-dimethylhex-5-enoxycarbonylamino)-4,4-dimethyl-2-oxopentyl]-1-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 91456494
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
[(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate
CID 54751858
[5-carbamoyl-1-[9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 123142430
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenyl-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 71499047
[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59188021
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoroanilino)non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68795075
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 66704068

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (CID 44550937) is [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is C=CCCCc1csc(N[C@H](C(=O)N2C[C@H](OC(=O)N3Cc4cccc(C=C)c4C3)C[C@H]2C(=O)OC)C(C)C)n1.
What is the InChIKey of [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is NUFNKARVVLQCDV-AFESJLNVSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-6-8-9-13-22-18-40-29(31-22)32-26(19(3)4)27(35)34-16-23(14-25(34)28(36)38-5)39-30(37)33-15-21-12-10-11-20(7-2)24(21)17-33/h6-7,10-12,18-19,23,25-26H,1-2,8-9,13-17H2,3-5H3,(H,31,32)/t23-,25+,26+/m1/s1.
What are the key properties of [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 566.72 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 44550937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).