2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

C51H54N2O12 — CID 67791955

IUPAC2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESCCCCCCCCCCOc1cc(C(=O)OC2CN(C(=O)OCc3ccccc3)CC2NC(=O)c2ccc(OCc3ccccc3)cc2)cc(O)c1C(=O)c1c(O)cccc1C(=O)O
InChIInChI=1S/C51H54N2O12/c1-2-3-4-5-6-7-8-15-27-62-43-29-37(28-42(55)46(43)47(56)45-39(49(58)59)21-16-22-41(45)54)50(60)65-44-31-53(51(61)64-33-35-19-13-10-14-20-35)30-40(44)52-48(57)36-23-25-38(26-24-36)63-32-34-17-11-9-12-18-34/h9-14,16-26,28-29,40,44,54-55H,2-8,15,27,30-33H2,1H3,(H,52,57)(H,58,59)
InChIKeyYOFMRNPRCPQWJE-UHFFFAOYSA-N
MW887.00 g/mol
LogP9.10
Rot. Bonds22

About 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (PubChem CID 67791955) has the molecular formula C51H54N2O12 and a molecular weight of 887.00 g/mol. Its IUPAC name is 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
PubChem CID67791955
Molecular FormulaC51H54N2O12
Molecular Weight887.00 g/mol
Exact Mass886.37
IUPAC Name2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESCCCCCCCCCCOc1cc(C(=O)OC2CN(C(=O)OCc3ccccc3)CC2NC(=O)c2ccc(OCc3ccccc3)cc2)cc(O)c1C(=O)c1c(O)cccc1C(=O)O
InChIInChI=1S/C51H54N2O12/c1-2-3-4-5-6-7-8-15-27-62-43-29-37(28-42(55)46(43)47(56)45-39(49(58)59)21-16-22-41(45)54)50(60)65-44-31-53(51(61)64-33-35-19-13-10-14-20-35)30-40(44)52-48(57)36-23-25-38(26-24-36)63-32-34-17-11-9-12-18-34/h9-14,16-26,28-29,40,44,54-55H,2-8,15,27,30-33H2,1H3,(H,52,57)(H,58,59)
InChIKeyYOFMRNPRCPQWJE-UHFFFAOYSA-N
XLogP9.10
TPSA198.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.00
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 67791699
2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
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
benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 10963769
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 67817659
[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 10876703
2-[4-[(1R,2R,4R)-4-(aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
CID 10769011
2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 5327925
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 11094113
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67793153
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013

Frequently Asked Questions

What is the IUPAC name of 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (CID 67791955) is 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is CCCCCCCCCCOc1cc(C(=O)OC2CN(C(=O)OCc3ccccc3)CC2NC(=O)c2ccc(OCc3ccccc3)cc2)cc(O)c1C(=O)c1c(O)cccc1C(=O)O.
What is the InChIKey of 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The InChIKey is YOFMRNPRCPQWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N2O12/c1-2-3-4-5-6-7-8-15-27-62-43-29-37(28-42(55)46(43)47(56)45-39(49(58)59)21-16-22-41(45)54)50(60)65-44-31-53(51(61)64-33-35-19-13-10-14-20-35)30-40(44)52-48(57)36-23-25-38(26-24-36)63-32-34-17-11-9-12-18-34/h9-14,16-26,28-29,40,44,54-55H,2-8,15,27,30-33H2,1H3,(H,52,57)(H,58,59).
What are the key properties of 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid has a molecular weight of 887.00 g/mol, XLogP of 9.10, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 67791955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).