methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

C40H59N3O8S — CID 11814627

IUPACmethyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C40H59N3O8S/c1-27(2)12-9-13-29(5)14-10-15-30(6)21-23-52-26-35(39(47)49-8)41-37(45)36-16-11-22-43(36)38(46)34(24-28(3)4)42-40(48)50-25-32-17-19-33(20-18-32)51-31(7)44/h12,14,17-21,28,34-36H,9-11,13,15-16,22-26H2,1-8H3,(H,41,45)(H,42,48)/b29-14+,30-21+/t34-,35-,36-/m0/s1
InChIKeySWSMOELGZPUQMX-NLIAYLCVSA-N
MW741.99 g/mol
LogP7.05
Rot. Bonds20

About methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 11814627) has the molecular formula C40H59N3O8S and a molecular weight of 741.99 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
PubChem CID11814627
Molecular FormulaC40H59N3O8S
Molecular Weight741.99 g/mol
Exact Mass741.40
IUPAC Namemethyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C40H59N3O8S/c1-27(2)12-9-13-29(5)14-10-15-30(6)21-23-52-26-35(39(47)49-8)41-37(45)36-16-11-22-43(36)38(46)34(24-28(3)4)42-40(48)50-25-32-17-19-33(20-18-32)51-31(7)44/h12,14,17-21,28,34-36H,9-11,13,15-16,22-26H2,1-8H3,(H,41,45)(H,42,48)/b29-14+,30-21+/t34-,35-,36-/m0/s1
InChIKeySWSMOELGZPUQMX-NLIAYLCVSA-N
XLogP7.05
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.99
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 11037193
methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 11815168
methyl (2R)-2-[[(2S)-1-[(2S)-4-methyl-2-[[2-[[(2S)-4-methylsulfanyl-2-[[(2R)-2-[[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 101122773
methyl (2S,3R)-3-(methoxycarbonylsulfamoyloxy)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 10326459
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954270
dicyclohexylazanium;(2S)-4-methyl-2-[[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 118988763
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-3,4-dioxo-2-propylheptyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57170344
2-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 91327569
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
(3S)-5-iminoazaniumylidene-3-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxopentan-2-olate
CID 11421591
(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 10418399
methyl (2S)-2-[[(2S)-1-(2-acetyloxy-5-aminobenzoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
CID 10409828

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 11814627) is methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is COC(=O)[C@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(OC(C)=O)cc1.
What is the InChIKey of methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
The InChIKey is SWSMOELGZPUQMX-NLIAYLCVSA-N. The full InChI is InChI=1S/C40H59N3O8S/c1-27(2)12-9-13-29(5)14-10-15-30(6)21-23-52-26-35(39(47)49-8)41-37(45)36-16-11-22-43(36)38(46)34(24-28(3)4)42-40(48)50-25-32-17-19-33(20-18-32)51-31(7)44/h12,14,17-21,28,34-36H,9-11,13,15-16,22-26H2,1-8H3,(H,41,45)(H,42,48)/b29-14+,30-21+/t34-,35-,36-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?
methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate has a molecular weight of 741.99 g/mol, XLogP of 7.05, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 11814627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).