methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate

C36H48N2O5S — CID 67443581

IUPACmethyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
SMILESC=CCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@](SCC=C)(c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C36H48N2O5S/c1-7-9-10-11-12-16-19-30(37-34(41)43-35(3,4)5)32(39)38-26-36(44-24-8-2,25-31(38)33(40)42-6)29-22-20-28(21-23-29)27-17-14-13-15-18-27/h7-8,13-15,17-18,20-23,30-31H,1-2,9-12,16,19,24-26H2,3-6H3,(H,37,41)/t30?,31-,36-/m0/s1
InChIKeyQHMBBPKVWOXKJV-ZIPUCJQBSA-N
MW620.86 g/mol
LogP7.66
Rot. Bonds15

About methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate (PubChem CID 67443581) has the molecular formula C36H48N2O5S and a molecular weight of 620.86 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
PubChem CID67443581
Molecular FormulaC36H48N2O5S
Molecular Weight620.86 g/mol
Exact Mass620.33
IUPAC Namemethyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
SMILESC=CCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@](SCC=C)(c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C36H48N2O5S/c1-7-9-10-11-12-16-19-30(37-34(41)43-35(3,4)5)32(39)38-26-36(44-24-8-2,25-31(38)33(40)42-6)29-22-20-28(21-23-29)27-17-14-13-15-18-27/h7-8,13-15,17-18,20-23,30-31H,1-2,9-12,16,19,24-26H2,3-6H3,(H,37,41)/t30?,31-,36-/m0/s1
InChIKeyQHMBBPKVWOXKJV-ZIPUCJQBSA-N
XLogP7.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.86
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 59269826
methyl (2S,4R)-4-methoxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 59386564
(2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 118630373
methyl (2'S,3S)-9-fluoro-5-methyl-1'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-2'-carboxylate
CID 90059941
methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate
CID 77439054
4-methoxy-1-[(2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)non-8-enoyl]pyrrolidine-2-carboxylic acid
CID 68800733
methyl 4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 67030849
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
methyl (2S,4R)-4-[2-(6-chloro-3-hydroxy-2-methylquinolin-4-yl)ethyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylate
CID 90059862
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate (CID 67443581) is methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate is C=CCCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@](SCC=C)(c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is QHMBBPKVWOXKJV-ZIPUCJQBSA-N. The full InChI is InChI=1S/C36H48N2O5S/c1-7-9-10-11-12-16-19-30(37-34(41)43-35(3,4)5)32(39)38-26-36(44-24-8-2,25-31(38)33(40)42-6)29-22-20-28(21-23-29)27-17-14-13-15-18-27/h7-8,13-15,17-18,20-23,30-31H,1-2,9-12,16,19,24-26H2,3-6H3,(H,37,41)/t30?,31-,36-/m0/s1.
What are the key properties of methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 620.86 g/mol, XLogP of 7.66, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-9-enoyl]-4-(4-phenylphenyl)-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 67443581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).