(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid

C34H41FN2O7Si — CID 139780429

IUPAC(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C(=O)N[C@@H]2CN(C(=O)O)CCC[C@H]2OC(=O)c2cc(F)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C34H41FN2O7Si/c1-34(2,3)45(4,5)44-26-16-13-24(14-17-26)31(38)36-28-21-37(33(40)41)19-9-12-30(28)43-32(39)27-20-25(35)15-18-29(27)42-22-23-10-7-6-8-11-23/h6-8,10-11,13-18,20,28,30H,9,12,19,21-22H2,1-5H3,(H,36,38)(H,40,41)/t28-,30-/m1/s1
InChIKeyLRVIKYCEFVALTN-PQHLKRTFSA-N
MW636.79 g/mol
LogP6.89
Rot. Bonds9

About (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid

(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid (PubChem CID 139780429) has the molecular formula C34H41FN2O7Si and a molecular weight of 636.79 g/mol. Its IUPAC name is (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
PubChem CID139780429
Molecular FormulaC34H41FN2O7Si
Molecular Weight636.79 g/mol
Exact Mass636.27
IUPAC Name(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C(=O)N[C@@H]2CN(C(=O)O)CCC[C@H]2OC(=O)c2cc(F)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C34H41FN2O7Si/c1-34(2,3)45(4,5)44-26-16-13-24(14-17-26)31(38)36-28-21-37(33(40)41)19-9-12-30(28)43-32(39)27-20-25(35)15-18-29(27)42-22-23-10-7-6-8-11-23/h6-8,10-11,13-18,20,28,30H,9,12,19,21-22H2,1-5H3,(H,36,38)(H,40,41)/t28-,30-/m1/s1
InChIKeyLRVIKYCEFVALTN-PQHLKRTFSA-N
XLogP6.89
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid (CID 139780429) is (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid is CC(C)(C)[Si](C)(C)Oc1ccc(C(=O)N[C@@H]2CN(C(=O)O)CCC[C@H]2OC(=O)c2cc(F)ccc2OCc2ccccc2)cc1.
What is the InChIKey of (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid?
The InChIKey is LRVIKYCEFVALTN-PQHLKRTFSA-N. The full InChI is InChI=1S/C34H41FN2O7Si/c1-34(2,3)45(4,5)44-26-16-13-24(14-17-26)31(38)36-28-21-37(33(40)41)19-9-12-30(28)43-32(39)27-20-25(35)15-18-29(27)42-22-23-10-7-6-8-11-23/h6-8,10-11,13-18,20,28,30H,9,12,19,21-22H2,1-5H3,(H,36,38)(H,40,41)/t28-,30-/m1/s1.
What are the key properties of (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid?
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid has a molecular weight of 636.79 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid is sourced from PubChem (CID 139780429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).