methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate

C31H56N2O7S — CID 146298849

About methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate

methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate (PubChem CID 146298849) has the molecular formula C31H56N2O7S and a molecular weight of 600.86 g/mol. Its IUPAC name is methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
• PubChem CID: 146298849
• Molecular Formula: C31H56N2O7S
• Molecular Weight: 600.86 g/mol
• Exact Mass: 600.38
• IUPAC Name: methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
• SMILES: COC(=O)CN(CC(=O)OC)C(=O)NC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)OC
• InChI: InChI=1S/C31H56N2O7S/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-17-26(5)18-19-41-22-27(30(36)40-8)32-31(37)33(20-28(34)38-6)21-29(35)39-7/h18,23-25,27H,9-17,19-22H2,1-8H3,(H,32,37)/b26-18+
• InChIKey: DTUZLZGCMOICRY-NLRVBDNBSA-N
• XLogP: 6.00
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.86
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?

The IUPAC name of methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate (CID 146298849) is methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate.

What is the SMILES notation for methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?

The canonical SMILES for methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate is COC(=O)CN(CC(=O)OC)C(=O)NC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)OC.

What is the InChIKey of methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?

The InChIKey is DTUZLZGCMOICRY-NLRVBDNBSA-N. The full InChI is InChI=1S/C31H56N2O7S/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-17-26(5)18-19-41-22-27(30(36)40-8)32-31(37)33(20-28(34)38-6)21-29(35)39-7/h18,23-25,27H,9-17,19-22H2,1-8H3,(H,32,37)/b26-18+.

What are the key properties of methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?

methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate has a molecular weight of 600.86 g/mol, XLogP of 6.00, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate is sourced from PubChem (CID 146298849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).