4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

C39H32N8O9 — CID 139555497

IUPAC4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
SMILESCC(C)Oc1c(NC(=O)c2ccc(NC(=O)CNC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cn3)cn2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C39H32N8O9/c1-21(2)56-34-29(16-13-28(33(34)49)36(51)45-25-9-7-24(8-10-25)39(54)55)47-38(53)31-15-11-26(18-42-31)44-32(48)20-43-37(52)30-14-12-27(19-41-30)46-35(50)23-5-3-22(17-40)4-6-23/h3-16,18-19,21,49H,20H2,1-2H3,(H,43,52)(H,44,48)(H,45,51)(H,46,50)(H,47,53)(H,54,55)
InChIKeyXXBKBLKQKSEERH-UHFFFAOYSA-N
MW756.73 g/mol
LogP4.66
Rot. Bonds13

About 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (PubChem CID 139555497) has the molecular formula C39H32N8O9 and a molecular weight of 756.73 g/mol. Its IUPAC name is 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
PubChem CID139555497
Molecular FormulaC39H32N8O9
Molecular Weight756.73 g/mol
Exact Mass756.23
IUPAC Name4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
SMILESCC(C)Oc1c(NC(=O)c2ccc(NC(=O)CNC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cn3)cn2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C39H32N8O9/c1-21(2)56-34-29(16-13-28(33(34)49)36(51)45-25-9-7-24(8-10-25)39(54)55)47-38(53)31-15-11-26(18-42-31)44-32(48)20-43-37(52)30-14-12-27(19-41-30)46-35(50)23-5-3-22(17-40)4-6-23/h3-16,18-19,21,49H,20H2,1-2H3,(H,43,52)(H,44,48)(H,45,51)(H,46,50)(H,47,53)(H,54,55)
InChIKeyXXBKBLKQKSEERH-UHFFFAOYSA-N
XLogP4.66
TPSA261.83 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.73
LogP ≤ 54.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[4-[[5-[[2-[(4-formamidobenzoyl)amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 139555061
2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide
CID 146663125
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663107
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663113
4-[[4-[[5-[[2-[[4-[[(4-cyanophenyl)-hydroxymethyl]amino]benzoyl]amino]acetyl]-(5-methyl-1H-triazol-4-yl)amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 163218739
2-hydroxy-4-[[2-hydroxy-4-[[5-[[2-[[5-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
CID 139555064
4-[[4-[[4-[[2-[(4-amino-2-hydroxy-3-propan-2-yloxybenzoyl)amino]-4-benzamido-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 175004756
acetonitrile;4-[[2-[(5-nitropyridine-2-carbonyl)amino]acetyl]amino]benzoic acid
CID 144684043
4-[[4-[[4-[[(2S)-4-amino-2-[[4-[2-[(4-cyanobenzoyl)amino]ethyl]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propoxybenzoyl]amino]benzoic acid
CID 154931792
4-[[4-[[4-[[2-[[4-[[(E)-2-cyano-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 144684042
acetonitrile;4-[[4-[[4-[[2-[[4-[[(E)-3-(4-fluorophenyl)but-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid
CID 144684077
4-[[4-[[4-[[4-amino-4-oxo-2-[[4-(2-phenoxypropanoylamino)benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663112

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (CID 139555497) is 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is CC(C)Oc1c(NC(=O)c2ccc(NC(=O)CNC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cn3)cn2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O.
What is the InChIKey of 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?
The InChIKey is XXBKBLKQKSEERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N8O9/c1-21(2)56-34-29(16-13-28(33(34)49)36(51)45-25-9-7-24(8-10-25)39(54)55)47-38(53)31-15-11-26(18-42-31)44-32(48)20-43-37(52)30-14-12-27(19-41-30)46-35(50)23-5-3-22(17-40)4-6-23/h3-16,18-19,21,49H,20H2,1-2H3,(H,43,52)(H,44,48)(H,45,51)(H,46,50)(H,47,53)(H,54,55).
What are the key properties of 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?
4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid has a molecular weight of 756.73 g/mol, XLogP of 4.66, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-[[2-[[5-[(4-cyanobenzoyl)amino]pyridine-2-carbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 139555497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).