(2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid

C27H39N5O3S — CID 143140184

IUPAC(2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid
SMILESCCCN(CCC)c1cc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)nc(N2CCC(C)CC2)n1
InChIInChI=1S/C27H39N5O3S/c1-4-13-31(14-5-2)24-17-22(29-27(30-24)32-15-11-20(3)12-16-32)25(33)28-23(26(34)35)19-36-18-21-9-7-6-8-10-21/h6-10,17,20,23H,4-5,11-16,18-19H2,1-3H3,(H,28,33)(H,34,35)/t23-/m0/s1
InChIKeyMZAMNODNQGIAMB-QHCPKHFHSA-N
MW513.71 g/mol
LogP4.46
Rot. Bonds13

About (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid (PubChem CID 143140184) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid
PubChem CID143140184
Molecular FormulaC27H39N5O3S
Molecular Weight513.71 g/mol
Exact Mass513.28
IUPAC Name(2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid
SMILESCCCN(CCC)c1cc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)nc(N2CCC(C)CC2)n1
InChIInChI=1S/C27H39N5O3S/c1-4-13-31(14-5-2)24-17-22(29-27(30-24)32-15-11-20(3)12-16-32)25(33)28-23(26(34)35)19-36-18-21-9-7-6-8-10-21/h6-10,17,20,23H,4-5,11-16,18-19H2,1-3H3,(H,28,33)(H,34,35)/t23-/m0/s1
InChIKeyMZAMNODNQGIAMB-QHCPKHFHSA-N
XLogP4.46
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid (CID 143140184) is (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid is CCCN(CCC)c1cc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)nc(N2CCC(C)CC2)n1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid?
The InChIKey is MZAMNODNQGIAMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-4-13-31(14-5-2)24-17-22(29-27(30-24)32-15-11-20(3)12-16-32)25(33)28-23(26(34)35)19-36-18-21-9-7-6-8-10-21/h6-10,17,20,23H,4-5,11-16,18-19H2,1-3H3,(H,28,33)(H,34,35)/t23-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid has a molecular weight of 513.71 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[6-(dipropylamino)-2-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143140184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).