N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide

C23H23N3O4 — CID 87913003

IUPACN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(-c2ccco2)cc(-c2ccco2)c1)C(=O)N(C)C#N
InChIInChI=1S/C23H23N3O4/c1-15(2)10-19(23(28)26(3)14-24)25-22(27)18-12-16(20-6-4-8-29-20)11-17(13-18)21-7-5-9-30-21/h4-9,11-13,15,19H,10H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyNTQLROJAPVRRRC-IBGZPJMESA-N
MW405.45 g/mol
LogP4.29
Rot. Bonds7

About N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide

N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide (PubChem CID 87913003) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
PubChem CID87913003
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
SMILESCC(C)C[C@H](NC(=O)c1cc(-c2ccco2)cc(-c2ccco2)c1)C(=O)N(C)C#N
InChIInChI=1S/C23H23N3O4/c1-15(2)10-19(23(28)26(3)14-24)25-22(27)18-12-16(20-6-4-8-29-20)11-17(13-18)21-7-5-9-30-21/h4-9,11-13,15,19H,10H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyNTQLROJAPVRRRC-IBGZPJMESA-N
XLogP4.29
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3-(furan-2-ylmethylcarbamoylamino)benzamide
CID 87953602
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87913014
N-[(2R)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 90820866
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
CID 87454760
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
CID 87953624
3-bromo-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 71551040
2-morpholin-4-ylethyl N-[4-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]carbamate
CID 87953171
4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87912957

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide (CID 87913003) is N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide is CC(C)C[C@H](NC(=O)c1cc(-c2ccco2)cc(-c2ccco2)c1)C(=O)N(C)C#N.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide?
The InChIKey is NTQLROJAPVRRRC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15(2)10-19(23(28)26(3)14-24)25-22(27)18-12-16(20-6-4-8-29-20)11-17(13-18)21-7-5-9-30-21/h4-9,11-13,15,19H,10H2,1-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide?
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide has a molecular weight of 405.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide is sourced from PubChem (CID 87913003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).