(3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid

C27H30N2O6 — CID 54003085

IUPAC(3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
SMILESCOCOc1cc2ccccc2cc1C(=O)N[C@@H]1CN(C(=O)O)CCC[C@H]1OCc1ccccc1
InChIInChI=1S/C27H30N2O6/c1-33-18-35-25-15-21-11-6-5-10-20(21)14-22(25)26(30)28-23-16-29(27(31)32)13-7-12-24(23)34-17-19-8-3-2-4-9-19/h2-6,8-11,14-15,23-24H,7,12-13,16-18H2,1H3,(H,28,30)(H,31,32)/t23-,24-/m1/s1
InChIKeyKMYZFHAPZULBTE-DNQXCXABSA-N
MW478.55 g/mol
LogP4.28
Rot. Bonds8

About (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid

(3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid (PubChem CID 54003085) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
PubChem CID54003085
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
SMILESCOCOc1cc2ccccc2cc1C(=O)N[C@@H]1CN(C(=O)O)CCC[C@H]1OCc1ccccc1
InChIInChI=1S/C27H30N2O6/c1-33-18-35-25-15-21-11-6-5-10-20(21)14-22(25)26(30)28-23-16-29(27(31)32)13-7-12-24(23)34-17-19-8-3-2-4-9-19/h2-6,8-11,14-15,23-24H,7,12-13,16-18H2,1H3,(H,28,30)(H,31,32)/t23-,24-/m1/s1
InChIKeyKMYZFHAPZULBTE-DNQXCXABSA-N
XLogP4.28
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-[[4-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxybenzoyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid
CID 67747525
(3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid
CID 67747549
2-(4-ethoxyphenyl)-N-[(1R,2R)-2-phenylmethoxycyclopentyl]quinoline-4-carboxamide
CID 163338327
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
CID 139780429
4-methoxy-3-phenylmethoxypiperidine-1-carboxylic acid
CID 141023299
(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid
CID 67613347
1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 70782413
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1R,2R)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
CID 58646681
(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
2-amino-5-(1-methylpyrazol-4-yl)-N-[(2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide
CID 126654149
1-[(2R,3S)-2-(4-methoxyphenyl)-3-phenylmethoxypiperidin-1-yl]ethanone
CID 102574971
5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-1-[[(1S,2S)-2-phenylmethoxycyclohexyl]sulfamoylmethyl]pyrazole-3-carboxylic acid
CID 11606969

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid (CID 54003085) is (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid is COCOc1cc2ccccc2cc1C(=O)N[C@@H]1CN(C(=O)O)CCC[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid?
The InChIKey is KMYZFHAPZULBTE-DNQXCXABSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-33-18-35-25-15-21-11-6-5-10-20(21)14-22(25)26(30)28-23-16-29(27(31)32)13-7-12-24(23)34-17-19-8-3-2-4-9-19/h2-6,8-11,14-15,23-24H,7,12-13,16-18H2,1H3,(H,28,30)(H,31,32)/t23-,24-/m1/s1.
What are the key properties of (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid?
(3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[3-(methoxymethoxy)naphthalene-2-carbonyl]amino]-4-phenylmethoxyazepane-1-carboxylic acid is sourced from PubChem (CID 54003085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).