tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate

C39H46N2O12 — CID 67791699

IUPACtert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2ccc(O)cc2)cc1OCCCC
InChIInChI=1S/C39H46N2O12/c1-6-8-17-50-30-20-24(19-29(44)33(30)34(45)32-26(11-10-12-28(32)43)37(48)51-18-9-7-2)36(47)52-31-22-41(38(49)53-39(3,4)5)21-27(31)40-35(46)23-13-15-25(42)16-14-23/h10-16,19-20,27,31,42-44H,6-9,17-18,21-22H2,1-5H3,(H,40,46)/t27-,31-/m1/s1
InChIKeyKVLCZHHSGMUVTD-DLFZDVPBSA-N
MW734.80 g/mol
LogP5.74
Rot. Bonds14

About tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 67791699) has the molecular formula C39H46N2O12 and a molecular weight of 734.80 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID67791699
Molecular FormulaC39H46N2O12
Molecular Weight734.80 g/mol
Exact Mass734.31
IUPAC Nametert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2ccc(O)cc2)cc1OCCCC
InChIInChI=1S/C39H46N2O12/c1-6-8-17-50-30-20-24(19-29(44)33(30)34(45)32-26(11-10-12-28(32)43)37(48)51-18-9-7-2)36(47)52-31-22-41(38(49)53-39(3,4)5)21-27(31)40-35(46)23-13-15-25(42)16-14-23/h10-16,19-20,27,31,42-44H,6-9,17-18,21-22H2,1-5H3,(H,40,46)/t27-,31-/m1/s1
InChIKeyKVLCZHHSGMUVTD-DLFZDVPBSA-N
XLogP5.74
TPSA198.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791955
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
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
2-[4-[(1R,2R,4R)-4-(aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
CID 10769011
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
CID 5327995
[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
CID 67819087
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
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 57050302
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 136576001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate (CID 67791699) is tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate is CCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2ccc(O)cc2)cc1OCCCC.
What is the InChIKey of tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is KVLCZHHSGMUVTD-DLFZDVPBSA-N. The full InChI is InChI=1S/C39H46N2O12/c1-6-8-17-50-30-20-24(19-29(44)33(30)34(45)32-26(11-10-12-28(32)43)37(48)51-18-9-7-2)36(47)52-31-22-41(38(49)53-39(3,4)5)21-27(31)40-35(46)23-13-15-25(42)16-14-23/h10-16,19-20,27,31,42-44H,6-9,17-18,21-22H2,1-5H3,(H,40,46)/t27-,31-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 734.80 g/mol, XLogP of 5.74, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[3-butoxy-4-(2-butoxycarbonyl-6-hydroxybenzoyl)-5-hydroxybenzoyl]oxy-4-[(4-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67791699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).