2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

C42H37N9O13 — CID 163218751

IUPAC2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)COc5ccc(O)cc5)cc4)cn3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C42H37N9O13/c1-62-36-30(15-12-27(34(36)54)39(57)47-29-16-13-28(42(60)61)35(55)37(29)63-2)48-40(58)31-14-7-23(18-43-31)46-41(59)32(17-24-19-44-51-50-24)49-38(56)21-3-5-22(6-4-21)45-33(53)20-64-26-10-8-25(52)9-11-26/h3-16,18-19,32,52,54-55H,17,20H2,1-2H3,(H,45,53)(H,46,59)(H,47,57)(H,48,58)(H,49,56)(H,60,61)(H,44,50,51)/t32-/m0/s1
InChIKeyOOGVHRQOYAJOJG-YTTGMZPUSA-N
MW875.81 g/mol
LogP3.53
Rot. Bonds17

About 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid

2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (PubChem CID 163218751) has the molecular formula C42H37N9O13 and a molecular weight of 875.81 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
PubChem CID163218751
Molecular FormulaC42H37N9O13
Molecular Weight875.81 g/mol
Exact Mass875.25
IUPAC Name2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
SMILESCOc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)COc5ccc(O)cc5)cc4)cn3)c(OC)c2O)ccc(C(=O)O)c1O
InChIInChI=1S/C42H37N9O13/c1-62-36-30(15-12-27(34(36)54)39(57)47-29-16-13-28(42(60)61)35(55)37(29)63-2)48-40(58)31-14-7-23(18-43-31)46-41(59)32(17-24-19-44-51-50-24)49-38(56)21-3-5-22(6-4-21)45-33(53)20-64-26-10-8-25(52)9-11-26/h3-16,18-19,32,52,54-55H,17,20H2,1-2H3,(H,45,53)(H,46,59)(H,47,57)(H,48,58)(H,49,56)(H,60,61)(H,44,50,51)/t32-/m0/s1
InChIKeyOOGVHRQOYAJOJG-YTTGMZPUSA-N
XLogP3.53
TPSA325.64 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.81
LogP ≤ 53.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid (CID 163218751) is 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](Cc4cn[nH]n4)NC(=O)c4ccc(NC(=O)COc5ccc(O)cc5)cc4)cn3)c(OC)c2O)ccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?
The InChIKey is OOGVHRQOYAJOJG-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H37N9O13/c1-62-36-30(15-12-27(34(36)54)39(57)47-29-16-13-28(42(60)61)35(55)37(29)63-2)48-40(58)31-14-7-23(18-43-31)46-41(59)32(17-24-19-44-51-50-24)49-38(56)21-3-5-22(6-4-21)45-33(53)20-64-26-10-8-25(52)9-11-26/h3-16,18-19,32,52,54-55H,17,20H2,1-2H3,(H,45,53)(H,46,59)(H,47,57)(H,48,58)(H,49,56)(H,60,61)(H,44,50,51)/t32-/m0/s1.
What are the key properties of 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid?
2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 875.81 g/mol, XLogP of 3.53, 17 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-hydroxy-4-[[5-[[(2S)-2-[[4-[[2-(4-hydroxyphenoxy)acetyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 163218751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).