2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

C31H30N2O12 — CID 67791680

IUPAC2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIInChI=1S/C31H30N2O12/c1-31(2,3)45-30(43)33-13-19(32-27(39)15-7-9-17(34)10-8-15)23(14-33)44-29(42)16-11-21(36)25(22(37)12-16)26(38)24-18(28(40)41)5-4-6-20(24)35/h4-12,19,23,34-37H,13-14H2,1-3H3,(H,32,39)(H,40,41)/t19-,23-/m0/s1
InChIKeyPRLDROJOQPNYCJ-CVDCTZTESA-N
MW622.58 g/mol
LogP3.01
Rot. Bonds7

About 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (PubChem CID 67791680) has the molecular formula C31H30N2O12 and a molecular weight of 622.58 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
PubChem CID67791680
Molecular FormulaC31H30N2O12
Molecular Weight622.58 g/mol
Exact Mass622.18
IUPAC Name2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIInChI=1S/C31H30N2O12/c1-31(2,3)45-30(43)33-13-19(32-27(39)15-7-9-17(34)10-8-15)23(14-33)44-29(42)16-11-21(36)25(22(37)12-16)26(38)24-18(28(40)41)5-4-6-20(24)35/h4-12,19,23,34-37H,13-14H2,1-3H3,(H,32,39)(H,40,41)/t19-,23-/m0/s1
InChIKeyPRLDROJOQPNYCJ-CVDCTZTESA-N
XLogP3.01
TPSA220.23 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid with MolForge

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Related Compounds

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
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-[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
2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791955
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
CID 5327995
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
2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 6326402
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 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) is 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1.
What is the InChIKey of 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The InChIKey is PRLDROJOQPNYCJ-CVDCTZTESA-N. The full InChI is InChI=1S/C31H30N2O12/c1-31(2,3)45-30(43)33-13-19(32-27(39)15-7-9-17(34)10-8-15)23(14-33)44-29(42)16-11-21(36)25(22(37)12-16)26(38)24-18(28(40)41)5-4-6-20(24)35/h4-12,19,23,34-37H,13-14H2,1-3H3,(H,32,39)(H,40,41)/t19-,23-/m0/s1.
What are the key properties of 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid has a molecular weight of 622.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 67791680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).