2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid

C43H35N11O10 — CID 169195651

About 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid

2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid (PubChem CID 169195651) has the molecular formula C43H35N11O10 and a molecular weight of 865.82 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid
• PubChem CID: 169195651
• Molecular Formula: C43H35N11O10
• Molecular Weight: 865.82 g/mol
• Exact Mass: 865.26
• IUPAC Name: 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid
• SMILES: COc1cc(C(=O)Nc2ccc(C(=O)O)c(O)c2OC)ccc1NC(=O)c1ccc(NC(=O)[C@H](Cc2cn[nH]n2)NC(=O)c2ccc(NC(=O)c3ccc4nccnc4c3)cc2)cn1
• InChI: InChI=1S/C43H35N11O10/c1-63-35-18-24(40(58)51-31-14-10-28(43(61)62)36(55)37(31)64-2)6-12-30(35)50-41(59)32-13-9-26(20-46-32)49-42(60)34(19-27-21-47-54-53-27)52-38(56)22-3-7-25(8-4-22)48-39(57)23-5-11-29-33(17-23)45-16-15-44-29/h3-18,20-21,34,55H,19H2,1-2H3,(H,48,57)(H,49,60)(H,50,59)(H,51,58)(H,52,56)(H,61,62)(H,47,53,54)/t34-/m0/s1
• InChIKey: PEPSVWADDIPJND-UMSFTDKQSA-N
• XLogP: 4.30
• TPSA: 301.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.82
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid?

The IUPAC name of 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid (CID 169195651) is 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid.

What is the SMILES notation for 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid?

The canonical SMILES for 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid is COc1cc(C(=O)Nc2ccc(C(=O)O)c(O)c2OC)ccc1NC(=O)c1ccc(NC(=O)[C@H](Cc2cn[nH]n2)NC(=O)c2ccc(NC(=O)c3ccc4nccnc4c3)cc2)cn1.

What is the InChIKey of 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid?

The InChIKey is PEPSVWADDIPJND-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H35N11O10/c1-63-35-18-24(40(58)51-31-14-10-28(43(61)62)36(55)37(31)64-2)6-12-30(35)50-41(59)32-13-9-26(20-46-32)49-42(60)34(19-27-21-47-54-53-27)52-38(56)22-3-7-25(8-4-22)48-39(57)23-5-11-29-33(17-23)45-16-15-44-29/h3-18,20-21,34,55H,19H2,1-2H3,(H,48,57)(H,49,60)(H,50,59)(H,51,58)(H,52,56)(H,61,62)(H,47,53,54)/t34-/m0/s1.

What are the key properties of 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid?

2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 865.82 g/mol, XLogP of 4.30, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-methoxy-4-[[3-methoxy-4-[[5-[[(2S)-2-[[4-(quinoxaline-6-carbonylamino)benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]pyridine-2-carbonyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 169195651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).