1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate

C31H28N2O13 — CID 67816115

About 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate

1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate (PubChem CID 67816115) has the molecular formula C31H28N2O13 and a molecular weight of 636.57 g/mol. Its IUPAC name is 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate
• PubChem CID: 67816115
• Molecular Formula: C31H28N2O13
• Molecular Weight: 636.57 g/mol
• Exact Mass: 636.16
• IUPAC Name: 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CN(C(=O)OC)C[C@@H]2NC(=O)c2ccc(O)cc2)cc1C(=O)OC
• InChI: InChI=1S/C31H28N2O13/c1-43-29(40)18-5-4-6-21(35)24(18)26(37)25-19(30(41)44-2)11-16(12-22(25)36)28(39)46-23-14-33(31(42)45-3)13-20(23)32-27(38)15-7-9-17(34)10-8-15/h4-12,20,23,34-36H,13-14H2,1-3H3,(H,32,38)/t20-,23-/m0/s1
• InChIKey: BEDZSXMJDFMVNM-REWPJTCUSA-N
• XLogP: 2.01
• TPSA: 215.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate?

The IUPAC name of 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate (CID 67816115) is 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate.

What is the SMILES notation for 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate?

The canonical SMILES for 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate is COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CN(C(=O)OC)C[C@@H]2NC(=O)c2ccc(O)cc2)cc1C(=O)OC.

What is the InChIKey of 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate?

The InChIKey is BEDZSXMJDFMVNM-REWPJTCUSA-N. The full InChI is InChI=1S/C31H28N2O13/c1-43-29(40)18-5-4-6-21(35)24(18)26(37)25-19(30(41)44-2)11-16(12-22(25)36)28(39)46-23-14-33(31(42)45-3)13-20(23)32-27(38)15-7-9-17(34)10-8-15/h4-12,20,23,34-36H,13-14H2,1-3H3,(H,32,38)/t20-,23-/m0/s1.

What are the key properties of 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate?

1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate has a molecular weight of 636.57 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 67816115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).