4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid

C56H60N4O11 — CID 102330449

IUPAC4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
SMILESCOc1ccc(C(OC(CCCCNC(=O)c2ccc(C(=O)O)c(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)c2)COC(=O)COCC(N)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H60N4O11/c1-59(2)40-20-27-46-49(31-40)70-50-32-41(60(3)4)21-28-47(50)53(46)48-30-36(15-26-45(48)55(64)65)54(63)58-29-11-10-14-44(33-69-52(62)35-68-34-51(57)61)71-56(37-12-8-7-9-13-37,38-16-22-42(66-5)23-17-38)39-18-24-43(67-6)25-19-39/h7-9,12-13,15-28,30-32,40,44H,10-11,14,29,33-35H2,1-6H3,(H2,57,61)(H,58,63)(H,64,65)
InChIKeyOBBAOABOCATRPJ-UHFFFAOYSA-N
MW965.11 g/mol
LogP7.37
Rot. Bonds23

About 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid

4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid (PubChem CID 102330449) has the molecular formula C56H60N4O11 and a molecular weight of 965.11 g/mol. Its IUPAC name is 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
PubChem CID102330449
Molecular FormulaC56H60N4O11
Molecular Weight965.11 g/mol
Exact Mass964.43
IUPAC Name4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
SMILESCOc1ccc(C(OC(CCCCNC(=O)c2ccc(C(=O)O)c(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)c2)COC(=O)COCC(N)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H60N4O11/c1-59(2)40-20-27-46-49(31-40)70-50-32-41(60(3)4)21-28-47(50)53(46)48-30-36(15-26-45(48)55(64)65)54(63)58-29-11-10-14-44(33-69-52(62)35-68-34-51(57)61)71-56(37-12-8-7-9-13-37,38-16-22-42(66-5)23-17-38)39-18-24-43(67-6)25-19-39/h7-9,12-13,15-28,30-32,40,44H,10-11,14,29,33-35H2,1-6H3,(H2,57,61)(H,58,63)(H,64,65)
InChIKeyOBBAOABOCATRPJ-UHFFFAOYSA-N
XLogP7.37
TPSA188.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.11
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid
CID 175363408
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
CID 88611917
N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 140837400
N-[2-[(4-methoxybenzoyl)amino]ethyl]-2-(N-methylanilino)benzamide
CID 55880097
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
[6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837463
5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium
CID 171100374
4-methoxy-N-pentylbenzamide
CID 3113360
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
[2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate
CID 174166141
4-methoxy-N-[4-oxo-4-(N-propan-2-ylanilino)butyl]benzamide
CID 55920471

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The IUPAC name of 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid (CID 102330449) is 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid is COc1ccc(C(OC(CCCCNC(=O)c2ccc(C(=O)O)c(C3=C4C=CC(N(C)C)C=C4Oc4cc(N(C)C)ccc43)c2)COC(=O)COCC(N)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
The InChIKey is OBBAOABOCATRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N4O11/c1-59(2)40-20-27-46-49(31-40)70-50-32-41(60(3)4)21-28-47(50)53(46)48-30-36(15-26-45(48)55(64)65)54(63)58-29-11-10-14-44(33-69-52(62)35-68-34-51(57)61)71-56(37-12-8-7-9-13-37,38-16-22-42(66-5)23-17-38)39-18-24-43(67-6)25-19-39/h7-9,12-13,15-28,30-32,40,44H,10-11,14,29,33-35H2,1-6H3,(H2,57,61)(H,58,63)(H,64,65).
What are the key properties of 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid?
4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid has a molecular weight of 965.11 g/mol, XLogP of 7.37, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(2-amino-2-oxoethoxy)acetyl]oxy-5-[bis(4-methoxyphenyl)-phenylmethoxy]hexyl]carbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 102330449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).