methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate

C29H31ClN2O4S — CID 59487806

IUPACmethyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(=O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2)NC(C)=O
InChIInChI=1S/C29H31ClN2O4S/c1-18(33)31-22(28(35)36-4)16-37-25(34)14-23-26(20-10-12-21(30)13-11-20)27(19-8-6-5-7-9-19)24-15-29(2,3)17-32(23)24/h5-13,22H,14-17H2,1-4H3,(H,31,33)/t22-/m0/s1
InChIKeyNJKLBLHJFUMHJW-QFIPXVFZSA-N
MW539.10 g/mol
LogP5.54
Rot. Bonds8

About methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate

methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate (PubChem CID 59487806) has the molecular formula C29H31ClN2O4S and a molecular weight of 539.10 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate
PubChem CID59487806
Molecular FormulaC29H31ClN2O4S
Molecular Weight539.10 g/mol
Exact Mass538.17
IUPAC Namemethyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(=O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2)NC(C)=O
InChIInChI=1S/C29H31ClN2O4S/c1-18(33)31-22(28(35)36-4)16-37-25(34)14-23-26(20-10-12-21(30)13-11-20)27(19-8-6-5-7-9-19)24-15-29(2,3)17-32(23)24/h5-13,22H,14-17H2,1-4H3,(H,31,33)/t22-/m0/s1
InChIKeyNJKLBLHJFUMHJW-QFIPXVFZSA-N
XLogP5.54
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate (CID 59487806) is methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate is COC(=O)[C@H](CSC(=O)Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate?
The InChIKey is NJKLBLHJFUMHJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31ClN2O4S/c1-18(33)31-22(28(35)36-4)16-37-25(34)14-23-26(20-10-12-21(30)13-11-20)27(19-8-6-5-7-9-19)24-15-29(2,3)17-32(23)24/h5-13,22H,14-17H2,1-4H3,(H,31,33)/t22-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate?
methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate has a molecular weight of 539.10 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetyl]sulfanylpropanoate is sourced from PubChem (CID 59487806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).