1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C28H40N2O4S — CID 22394850

IUPAC1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(O)CCSC)c1
InChIInChI=1S/C28H40N2O4S/c1-5-13-30(14-6-2)28(34)23-17-20(3)16-22(19-23)27(33)29-24(18-21-10-8-7-9-11-21)26(32)25(31)12-15-35-4/h7-11,16-17,19,24-26,31-32H,5-6,12-15,18H2,1-4H3,(H,29,33)
InChIKeyWITJHVJKRZNFHO-UHFFFAOYSA-N
MW500.71 g/mol
LogP4.07
Rot. Bonds14

About 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 22394850) has the molecular formula C28H40N2O4S and a molecular weight of 500.71 g/mol. Its IUPAC name is 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID22394850
Molecular FormulaC28H40N2O4S
Molecular Weight500.71 g/mol
Exact Mass500.27
IUPAC Name1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(O)CCSC)c1
InChIInChI=1S/C28H40N2O4S/c1-5-13-30(14-6-2)28(34)23-17-20(3)16-22(19-23)27(33)29-24(18-21-10-8-7-9-11-21)26(32)25(31)12-15-35-4/h7-11,16-17,19,24-26,31-32H,5-6,12-15,18H2,1-4H3,(H,29,33)
InChIKeyWITJHVJKRZNFHO-UHFFFAOYSA-N
XLogP4.07
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 22394850) is 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(O)CCSC)c1.
What is the InChIKey of 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is WITJHVJKRZNFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4S/c1-5-13-30(14-6-2)28(34)23-17-20(3)16-22(19-23)27(33)29-24(18-21-10-8-7-9-11-21)26(32)25(31)12-15-35-4/h7-11,16-17,19,24-26,31-32H,5-6,12-15,18H2,1-4H3,(H,29,33).
What are the key properties of 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 500.71 g/mol, XLogP of 4.07, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 22394850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).