tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate

C35H49F2N3O11 — CID 122627460

IUPACtert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)[C@H](NC(=O)c2ccc(C(=O)c3c(OCCOCCOCCOCCOCCOCCO)ccc(F)c3F)cc2)C1
InChIInChI=1S/C35H49F2N3O11/c1-35(2,3)51-34(44)40-22-27(38)28(23-40)39-33(43)25-6-4-24(5-7-25)32(42)30-29(9-8-26(36)31(30)37)50-21-20-49-19-18-48-17-16-47-15-14-46-13-12-45-11-10-41/h4-9,27-28,41H,10-23,38H2,1-3H3,(H,39,43)/t27-,28-/m1/s1
InChIKeyWONBLGFECRIDPN-VSGBNLITSA-N
MW725.78 g/mol
LogP2.33
Rot. Bonds22

About tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 122627460) has the molecular formula C35H49F2N3O11 and a molecular weight of 725.78 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID122627460
Molecular FormulaC35H49F2N3O11
Molecular Weight725.78 g/mol
Exact Mass725.33
IUPAC Nametert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)[C@H](NC(=O)c2ccc(C(=O)c3c(OCCOCCOCCOCCOCCOCCO)ccc(F)c3F)cc2)C1
InChIInChI=1S/C35H49F2N3O11/c1-35(2,3)51-34(44)40-22-27(38)28(23-40)39-33(43)25-6-4-24(5-7-25)32(42)30-29(9-8-26(36)31(30)37)50-21-20-49-19-18-48-17-16-47-15-14-46-13-12-45-11-10-41/h4-9,27-28,41H,10-23,38H2,1-3H3,(H,39,43)/t27-,28-/m1/s1
InChIKeyWONBLGFECRIDPN-VSGBNLITSA-N
XLogP2.33
TPSA177.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.78
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 122627458
(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 122512717
tert-butyl (3S,4S)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3,4-diaminopyrrolidine-1-carboxylate;4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoic acid;N-[(3S,4S)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide;pyridine-4-carboxylic acid
CID 160933360
N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;hydrochloride
CID 91755048
N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 122512730
tert-butyl 3-[[4-[6-(ethoxymethoxy)-2-fluoro-3-methoxybenzoyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 142582959
tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 162100106
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
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
tert-butyl (3R,4S)-4-amino-3-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]piperidine-1-carboxylate
CID 69437324
5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70954305
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate (CID 122627460) is tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](NC(=O)c2ccc(C(=O)c3c(OCCOCCOCCOCCOCCOCCO)ccc(F)c3F)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WONBLGFECRIDPN-VSGBNLITSA-N. The full InChI is InChI=1S/C35H49F2N3O11/c1-35(2,3)51-34(44)40-22-27(38)28(23-40)39-33(43)25-6-4-24(5-7-25)32(42)30-29(9-8-26(36)31(30)37)50-21-20-49-19-18-48-17-16-47-15-14-46-13-12-45-11-10-41/h4-9,27-28,41H,10-23,38H2,1-3H3,(H,39,43)/t27-,28-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 725.78 g/mol, XLogP of 2.33, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-amino-4-[[4-[2,3-difluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122627460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).