1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C29H41N3O5S — CID 22394794

IUPAC1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccccc2)C(O)C(O)CCCSC)c1
InChIInChI=1S/C29H41N3O5S/c1-4-13-32(14-5-2)29(37)23-18-21(27(30)35)17-22(19-23)28(36)31-24(16-20-10-7-6-8-11-20)26(34)25(33)12-9-15-38-3/h6-8,10-11,17-19,24-26,33-34H,4-5,9,12-16H2,1-3H3,(H2,30,35)(H,31,36)
InChIKeyMRBCTORXNKUCGN-UHFFFAOYSA-N
MW543.73 g/mol
LogP3.25
Rot. Bonds16

About 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 22394794) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
PubChem CID22394794
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccccc2)C(O)C(O)CCCSC)c1
InChIInChI=1S/C29H41N3O5S/c1-4-13-32(14-5-2)29(37)23-18-21(27(30)35)17-22(19-23)28(36)31-24(16-20-10-7-6-8-11-20)26(34)25(33)12-9-15-38-3/h6-8,10-11,17-19,24-26,33-34H,4-5,9,12-16H2,1-3H3,(H2,30,35)(H,31,36)
InChIKeyMRBCTORXNKUCGN-UHFFFAOYSA-N
XLogP3.25
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 22394850
1-N-[(2S,3R,4R,5R)-5-benzamido-3,4-dihydroxy-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10188968
1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen
CID 159803296
1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 20801342
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-(4-propan-2-ylphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69420670
1-N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22051306
1-N-[(2S,3R)-4-(benzylamino)-1-(4-chlorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 69423579
1-N-[(2S,3R)-4-(benzylamino)-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68608351
1-N-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10302544
1-N-[(2S,3R,4R,5R)-5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methylsulfanylheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159165603
1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 23577930
1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23398761

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 22394794) is 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccccc2)C(O)C(O)CCCSC)c1.
What is the InChIKey of 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The InChIKey is MRBCTORXNKUCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-4-13-32(14-5-2)29(37)23-18-21(27(30)35)17-22(19-23)28(36)31-24(16-20-10-7-6-8-11-20)26(34)25(33)12-9-15-38-3/h6-8,10-11,17-19,24-26,33-34H,4-5,9,12-16H2,1-3H3,(H2,30,35)(H,31,36).
What are the key properties of 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 543.73 g/mol, XLogP of 3.25, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 22394794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).