(2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide

C20H20N4O5 — CID 171460045

IUPAC(2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide
SMILESN#C[C@H](Cc1ccc(O)c(-c2cc(C[C@H](NC=O)C(N)=O)ccc2O)c1)NC=O
InChIInChI=1S/C20H20N4O5/c21-9-14(23-10-25)5-12-1-3-18(27)15(6-12)16-7-13(2-4-19(16)28)8-17(20(22)29)24-11-26/h1-4,6-7,10-11,14,17,27-28H,5,8H2,(H2,22,29)(H,23,25)(H,24,26)/t14-,17-/m0/s1
InChIKeyVTSQYNNDUMUQDT-YOEHRIQHSA-N
MW396.40 g/mol
LogP0.09
Rot. Bonds10

About (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide

(2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide (PubChem CID 171460045) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide.

Molecular Properties

Compound Name(2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide
PubChem CID171460045
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide
SMILESN#C[C@H](Cc1ccc(O)c(-c2cc(C[C@H](NC=O)C(N)=O)ccc2O)c1)NC=O
InChIInChI=1S/C20H20N4O5/c21-9-14(23-10-25)5-12-1-3-18(27)15(6-12)16-7-13(2-4-19(16)28)8-17(20(22)29)24-11-26/h1-4,6-7,10-11,14,17,27-28H,5,8H2,(H2,22,29)(H,23,25)(H,24,26)/t14-,17-/m0/s1
InChIKeyVTSQYNNDUMUQDT-YOEHRIQHSA-N
XLogP0.09
TPSA165.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-amino-3-[3-[5-[(2S)-3-amino-2-(methanidylazaniumyl)-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]-methanidylazanium
CID 163179391
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide
CID 170283527
3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane
CID 142261383
[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142107027
2-hydrazinyl-3-(4-hydroxyphenyl)propanamide
CID 144742434
propyl (2S)-2-formamido-3-(4-hydroxyphenyl)propanoate
CID 14214037
2-(tert-butylamino)-3-(4-hydroxy-3-iodophenyl)propanenitrile
CID 20825403
N-[(2S)-1-(3-methylphenyl)-3-oxobutan-2-yl]formamide
CID 174264624
N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)-2-formamidopropanamide
CID 119040523
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide?
The IUPAC name of (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide (CID 171460045) is (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide.
What is the SMILES notation for (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide?
The canonical SMILES for (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide is N#C[C@H](Cc1ccc(O)c(-c2cc(C[C@H](NC=O)C(N)=O)ccc2O)c1)NC=O.
What is the InChIKey of (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide?
The InChIKey is VTSQYNNDUMUQDT-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H20N4O5/c21-9-14(23-10-25)5-12-1-3-18(27)15(6-12)16-7-13(2-4-19(16)28)8-17(20(22)29)24-11-26/h1-4,6-7,10-11,14,17,27-28H,5,8H2,(H2,22,29)(H,23,25)(H,24,26)/t14-,17-/m0/s1.
What are the key properties of (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide?
(2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide has a molecular weight of 396.40 g/mol, XLogP of 0.09, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide is sourced from PubChem (CID 171460045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).