[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C33H30FN3O7 — CID 98386005

IUPAC[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(-c2oc(NC(=O)COC(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H30FN3O7/c1-19(2)29(37-31(39)22-5-11-23(34)12-6-22)33(40)43-18-27(38)36-32-26(17-35)28(20-7-13-24(41-3)14-8-20)30(44-32)21-9-15-25(42-4)16-10-21/h5-16,19,29H,18H2,1-4H3,(H,36,38)(H,37,39)/t29-/m0/s1
InChIKeyXBRRDHSRFFQXAX-LJAQVGFWSA-N
MW599.62 g/mol
LogP5.58
Rot. Bonds11

About [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 98386005) has the molecular formula C33H30FN3O7 and a molecular weight of 599.62 g/mol. Its IUPAC name is [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID98386005
Molecular FormulaC33H30FN3O7
Molecular Weight599.62 g/mol
Exact Mass599.21
IUPAC Name[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(-c2oc(NC(=O)COC(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H30FN3O7/c1-19(2)29(37-31(39)22-5-11-23(34)12-6-22)33(40)43-18-27(38)36-32-26(17-35)28(20-7-13-24(41-3)14-8-20)30(44-32)21-9-15-25(42-4)16-10-21/h5-16,19,29H,18H2,1-4H3,(H,36,38)(H,37,39)/t29-/m0/s1
InChIKeyXBRRDHSRFFQXAX-LJAQVGFWSA-N
XLogP5.58
TPSA139.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 23993962
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23827034
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 23904915
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 41114802
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 23993077
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 23907590
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 16591628
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568540
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 46303348
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 98386005) is [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is COc1ccc(-c2oc(NC(=O)COC(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)c(C#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is XBRRDHSRFFQXAX-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H30FN3O7/c1-19(2)29(37-31(39)22-5-11-23(34)12-6-22)33(40)43-18-27(38)36-32-26(17-35)28(20-7-13-24(41-3)14-8-20)30(44-32)21-9-15-25(42-4)16-10-21/h5-16,19,29H,18H2,1-4H3,(H,36,38)(H,37,39)/t29-/m0/s1.
What are the key properties of [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 599.62 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 98386005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).