(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide

C26H30N4O5S — CID 166666792

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2oc3cc(N4CCOCC4)ccc3c2c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H30N4O5S/c1-17(2)13-22(25(31)28-26(16-27)7-8-26)29-36(32,33)19-4-6-23-21(15-19)20-5-3-18(14-24(20)35-23)30-9-11-34-12-10-30/h3-6,14-15,17,22,29H,7-13H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyNYZJUJDYEAFEDZ-QFIPXVFZSA-N
MW510.62 g/mol
LogP3.29
Rot. Bonds8

About (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide (PubChem CID 166666792) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
PubChem CID166666792
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2oc3cc(N4CCOCC4)ccc3c2c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H30N4O5S/c1-17(2)13-22(25(31)28-26(16-27)7-8-26)29-36(32,33)19-4-6-23-21(15-19)20-5-3-18(14-24(20)35-23)30-9-11-34-12-10-30/h3-6,14-15,17,22,29H,7-13H2,1-2H3,(H,28,31)/t22-/m0/s1
InChIKeyNYZJUJDYEAFEDZ-QFIPXVFZSA-N
XLogP3.29
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide
CID 166666807
2-[(7-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677250
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677144
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
CID 175786004
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677107
8-bromo-N-[(4S)-1-(1-cyanocyclopropyl)-6-methyl-3-oxoheptan-4-yl]dibenzofuran-2-sulfonamide
CID 166677278
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
methyl (2S)-4-methyl-2-[[7-(4-methylsulfonylphenyl)dibenzofuran-2-yl]sulfonylamino]pentanoate
CID 156807279
N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 166666921

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide (CID 166666792) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide is CC(C)C[C@H](NS(=O)(=O)c1ccc2oc3cc(N4CCOCC4)ccc3c2c1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide?
The InChIKey is NYZJUJDYEAFEDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-17(2)13-22(25(31)28-26(16-27)7-8-26)29-36(32,33)19-4-6-23-21(15-19)20-5-3-18(14-24(20)35-23)30-9-11-34-12-10-30/h3-6,14-15,17,22,29H,7-13H2,1-2H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide has a molecular weight of 510.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 166666792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).