(2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate

C58H100ClN7O6S2 — CID 158956986

IUPAC(2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
SMILESC/C(=C\CSC[C@H](Nc1nccc(N(C)CC(=O)O)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.COC(=O)[C@H](CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)Nc1nccc(Cl)n1
InChIInChI=1S/C30H52N4O4S.C28H48ClN3O2S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36;1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-35-20-25(27(33)34-6)31-28-30-18-16-26(29)32-28/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33);16-18,21-23,25H,7-15,19-20H2,1-6H3,(H,30,31,32)/b25-17+;24-17+/t23?,24?,26-;22?,23?,25-/m00/s1
InChIKeyJMCZYRPSBGLKGZ-WKZUPCJRSA-N
MW1091.07 g/mol
LogP15.18
Rot. Bonds41

About (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate

(2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate (PubChem CID 158956986) has the molecular formula C58H100ClN7O6S2 and a molecular weight of 1091.07 g/mol. Its IUPAC name is (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
PubChem CID158956986
Molecular FormulaC58H100ClN7O6S2
Molecular Weight1091.07 g/mol
Exact Mass1089.69
IUPAC Name(2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
SMILESC/C(=C\CSC[C@H](Nc1nccc(N(C)CC(=O)O)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.COC(=O)[C@H](CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)Nc1nccc(Cl)n1
InChIInChI=1S/C30H52N4O4S.C28H48ClN3O2S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36;1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-35-20-25(27(33)34-6)31-28-30-18-16-26(29)32-28/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33);16-18,21-23,25H,7-15,19-20H2,1-6H3,(H,30,31,32)/b25-17+;24-17+/t23?,24?,26-;22?,23?,25-/m00/s1
InChIKeyJMCZYRPSBGLKGZ-WKZUPCJRSA-N
XLogP15.18
TPSA179.76 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.07
LogP ≤ 515.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?
The IUPAC name of (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate (CID 158956986) is (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate is C/C(=C\CSC[C@H](Nc1nccc(N(C)CC(=O)O)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.COC(=O)[C@H](CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)Nc1nccc(Cl)n1.
What is the InChIKey of (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?
The InChIKey is JMCZYRPSBGLKGZ-WKZUPCJRSA-N. The full InChI is InChI=1S/C30H52N4O4S.C28H48ClN3O2S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)17-19-39-21-26(29(37)38)32-30-31-18-16-27(33-30)34(6)20-28(35)36;1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)17-19-35-20-25(27(33)34-6)31-28-30-18-16-26(29)32-28/h16-18,22-24,26H,7-15,19-21H2,1-6H3,(H,35,36)(H,37,38)(H,31,32,33);16-18,21-23,25H,7-15,19-20H2,1-6H3,(H,30,31,32)/b25-17+;24-17+/t23?,24?,26-;22?,23?,25-/m00/s1.
What are the key properties of (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?
(2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate has a molecular weight of 1091.07 g/mol, XLogP of 15.18, 41 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[carboxymethyl(methyl)amino]pyrimidin-2-yl]amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;methyl (2R)-2-[(4-chloropyrimidin-2-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate is sourced from PubChem (CID 158956986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).