4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C37H33IN2O9 — CID 166628407

IUPAC4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(CCCc1ccc(I)cc1)NCCCC[C@@H](NC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)O
InChIInChI=1S/C37H33IN2O9/c38-23-10-7-21(8-11-23)4-3-6-33(43)39-17-2-1-5-30(37(47)48)40-35(44)22-9-14-26(36(45)46)29(18-22)34-27-15-12-24(41)19-31(27)49-32-20-25(42)13-16-28(32)34/h7-16,18-20,30,41H,1-6,17H2,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t30-/m1/s1
InChIKeyJEOCDMQSNMITJA-SSEXGKCCSA-N
MW776.58 g/mol
LogP6.07
Rot. Bonds14

About 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 166628407) has the molecular formula C37H33IN2O9 and a molecular weight of 776.58 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID166628407
Molecular FormulaC37H33IN2O9
Molecular Weight776.58 g/mol
Exact Mass776.12
IUPAC Name4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(CCCc1ccc(I)cc1)NCCCC[C@@H](NC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)O
InChIInChI=1S/C37H33IN2O9/c38-23-10-7-21(8-11-23)4-3-6-33(43)39-17-2-1-5-30(37(47)48)40-35(44)22-9-14-26(36(45)46)29(18-22)34-27-15-12-24(41)19-31(27)49-32-20-25(42)13-16-28(32)34/h7-16,18-20,30,41H,1-6,17H2,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t30-/m1/s1
InChIKeyJEOCDMQSNMITJA-SSEXGKCCSA-N
XLogP6.07
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.58
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-methoxyphenoxy)methyl]phenyl}propanoic acid
CID 23017699
(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 57392577
potassium 5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[[[(1S)-1,3-dicarboxypropyl]amino]-hydroxyphosphoryl]oxyethyl]amino]-4-oxobutyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 57396056
2-(2,7-Bis{[bis(carboxymethyl)amino]methyl}-6-hydroxy-3-oxoxanthen-9-yl)benzoi c acid
CID 2521
N-[7-[3-(cyclohexylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540405
N-[7-[3-(benzylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540512
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
CID 71540514
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]butanoylamino]methyl]benzoic acid
CID 10372531
2-Benzoylamino-3-(2'',6''-dimethoxy-biphenyl-4-yl)-propionic acid
CID 44376570
5-(4-((4R,5R,E)-5-((2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)-5-hydroxy-4-methylpent-1-enyl)benzylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
CID 53321090
(2S)-2-[[[(2S)-2-carboxy-2-[[(4S)-4-carboxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]ethoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 57401271
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-[[(1R)-1-phenylethyl]amino]propoxy]chromen-3-yl]benzamide
CID 71540513

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 166628407) is 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CCCc1ccc(I)cc1)NCCCC[C@@H](NC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)O.
What is the InChIKey of 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is JEOCDMQSNMITJA-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H33IN2O9/c38-23-10-7-21(8-11-23)4-3-6-33(43)39-17-2-1-5-30(37(47)48)40-35(44)22-9-14-26(36(45)46)29(18-22)34-27-15-12-24(41)19-31(27)49-32-20-25(42)13-16-28(32)34/h7-16,18-20,30,41H,1-6,17H2,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t30-/m1/s1.
What are the key properties of 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 776.58 g/mol, XLogP of 6.07, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 166628407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).