1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C27H34N4O6 — CID 20801342

IUPAC1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccc(O)cc2)C(O)C(O)CC#N)c1
InChIInChI=1S/C27H34N4O6/c1-3-11-31(12-4-2)27(37)20-15-18(25(29)35)14-19(16-20)26(36)30-22(24(34)23(33)9-10-28)13-17-5-7-21(32)8-6-17/h5-8,14-16,22-24,32-34H,3-4,9,11-13H2,1-2H3,(H2,29,35)(H,30,36)
InChIKeyUGCJMVNJFWNPBL-UHFFFAOYSA-N
MW510.59 g/mol
LogP1.73
Rot. Bonds13

About 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 20801342) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
PubChem CID20801342
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccc(O)cc2)C(O)C(O)CC#N)c1
InChIInChI=1S/C27H34N4O6/c1-3-11-31(12-4-2)27(37)20-15-18(25(29)35)14-19(16-20)26(36)30-22(24(34)23(33)9-10-28)13-17-5-7-21(32)8-6-17/h5-8,14-16,22-24,32-34H,3-4,9,11-13H2,1-2H3,(H2,29,35)(H,30,36)
InChIKeyUGCJMVNJFWNPBL-UHFFFAOYSA-N
XLogP1.73
TPSA176.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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-[6-cyano-1-(3,5-difluorophenyl)-3,4-dihydroxyhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 10302544
1-N-(3,4-dihydroxy-7-methylsulfanyl-1-phenylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 22394794
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-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23398666
1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
CID 159173119
1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 23398655
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-fluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68608351
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-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 22394850

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 20801342) is 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccc(O)cc2)C(O)C(O)CC#N)c1.
What is the InChIKey of 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The InChIKey is UGCJMVNJFWNPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-3-11-31(12-4-2)27(37)20-15-18(25(29)35)14-19(16-20)26(36)30-22(24(34)23(33)9-10-28)13-17-5-7-21(32)8-6-17/h5-8,14-16,22-24,32-34H,3-4,9,11-13H2,1-2H3,(H2,29,35)(H,30,36).
What are the key properties of 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 510.59 g/mol, XLogP of 1.73, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-cyano-3,4-dihydroxy-1-(4-hydroxyphenyl)pentan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 20801342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).