(3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid

C40H51N3O10 — CID 67597438

IUPAC(3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid
SMILESCOCOc1ccc(N(C)C)cc1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)O)C[C@H]2NC(=O)c2cc(C(C)C)c(OCOC)c(C(C)C)c2)cc1
InChIInChI=1S/C40H51N3O10/c1-24(2)30-18-28(19-31(25(3)4)37(30)52-23-50-8)38(45)41-33-21-43(40(47)48)17-9-10-35(33)53-39(46)27-13-11-26(12-14-27)36(44)32-20-29(42(5)6)15-16-34(32)51-22-49-7/h11-16,18-20,24-25,33,35H,9-10,17,21-23H2,1-8H3,(H,41,45)(H,47,48)/t33-,35-/m1/s1
InChIKeyPHZDBQCSNHADFM-VLZNPVHKSA-N
MW733.86 g/mol
LogP6.29
Rot. Bonds15

About (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid

(3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid (PubChem CID 67597438) has the molecular formula C40H51N3O10 and a molecular weight of 733.86 g/mol. Its IUPAC name is (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid
PubChem CID67597438
Molecular FormulaC40H51N3O10
Molecular Weight733.86 g/mol
Exact Mass733.36
IUPAC Name(3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid
SMILESCOCOc1ccc(N(C)C)cc1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)O)C[C@H]2NC(=O)c2cc(C(C)C)c(OCOC)c(C(C)C)c2)cc1
InChIInChI=1S/C40H51N3O10/c1-24(2)30-18-28(19-31(25(3)4)37(30)52-23-50-8)38(45)41-33-21-43(40(47)48)17-9-10-35(33)53-39(46)27-13-11-26(12-14-27)36(44)32-20-29(42(5)6)15-16-34(32)51-22-49-7/h11-16,18-20,24-25,33,35H,9-10,17,21-23H2,1-8H3,(H,41,45)(H,47,48)/t33-,35-/m1/s1
InChIKeyPHZDBQCSNHADFM-VLZNPVHKSA-N
XLogP6.29
TPSA153.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid
CID 67613347
(3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid
CID 67747549
tert-butyl (3R,4R)-4-[4-[2-fluoro-6-(methoxymethoxy)-3-pyrrolidin-1-ylbenzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylate
CID 54021122
[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate
CID 70287014
4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid
CID 23286338
(3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
CID 54003085
[4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate
CID 70285378
[(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate
CID 70283068
[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 70284806
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
CID 139780429
[4-[3-(dimethylamino)-2-fluoro-6-(methoxymethoxy)benzoyl]benzoyl] 3-[[4-(methoxymethoxy)benzoyl]amino]azepane-1-carboperoxoate
CID 57238590

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid (CID 67597438) is (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid is COCOc1ccc(N(C)C)cc1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)O)C[C@H]2NC(=O)c2cc(C(C)C)c(OCOC)c(C(C)C)c2)cc1.
What is the InChIKey of (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid?
The InChIKey is PHZDBQCSNHADFM-VLZNPVHKSA-N. The full InChI is InChI=1S/C40H51N3O10/c1-24(2)30-18-28(19-31(25(3)4)37(30)52-23-50-8)38(45)41-33-21-43(40(47)48)17-9-10-35(33)53-39(46)27-13-11-26(12-14-27)36(44)32-20-29(42(5)6)15-16-34(32)51-22-49-7/h11-16,18-20,24-25,33,35H,9-10,17,21-23H2,1-8H3,(H,41,45)(H,47,48)/t33-,35-/m1/s1.
What are the key properties of (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid?
(3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid has a molecular weight of 733.86 g/mol, XLogP of 6.29, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid is sourced from PubChem (CID 67597438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).