3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

C47H47N6O15- — CID 163167266

About 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid

3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (PubChem CID 163167266) has the molecular formula C47H47N6O15- and a molecular weight of 935.92 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• PubChem CID: 163167266
• Molecular Formula: C47H47N6O15-
• Molecular Weight: 935.92 g/mol
• Exact Mass: 935.31
• IUPAC Name: 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
• SMILES: CC[C@@H](C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H](OC)[C@H](NC(=O)c3ccc(NC(=O)c4ccc(N([O-])O)cc4)cc3)C(=O)O)cc2)c(OC(C)C)c1O
• InChI: InChI=1S/C47H47N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,54,64H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63)/q-1/t25-,37+,40-/m1/s1
• InChIKey: OGNPBXGFNSTHFK-PXQXLOOASA-N
• XLogP: 6.34
• TPSA: 314.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	935.92
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The IUPAC name of 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid (CID 163167266) is 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid.

What is the SMILES notation for 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The canonical SMILES for 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is CC[C@@H](C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H](OC)[C@H](NC(=O)c3ccc(NC(=O)c4ccc(N([O-])O)cc4)cc3)C(=O)O)cc2)c(OC(C)C)c1O.

What is the InChIKey of 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

The InChIKey is OGNPBXGFNSTHFK-PXQXLOOASA-N. The full InChI is InChI=1S/C47H47N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,54,64H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63)/q-1/t25-,37+,40-/m1/s1.

What are the key properties of 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid?

3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid has a molecular weight of 935.92 g/mol, XLogP of 6.34, 20 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 163167266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).