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

C26H29N5O5S — CID 166666807

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2oc3cc(N4CCNCC4=O)ccc3c2c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H29N5O5S/c1-16(2)11-21(25(33)29-26(15-27)7-8-26)30-37(34,35)18-4-6-22-20(13-18)19-5-3-17(12-23(19)36-22)31-10-9-28-14-24(31)32/h3-6,12-13,16,21,28,30H,7-11,14H2,1-2H3,(H,29,33)/t21-/m0/s1
InChIKeyQAIHQGOJTNTBRQ-NRFANRHFSA-N
MW523.62 g/mol
LogP2.39
Rot. Bonds8

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

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide (PubChem CID 166666807) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide
PubChem CID166666807
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2oc3cc(N4CCNCC4=O)ccc3c2c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H29N5O5S/c1-16(2)11-21(25(33)29-26(15-27)7-8-26)30-37(34,35)18-4-6-22-20(13-18)19-5-3-17(12-23(19)36-22)31-10-9-28-14-24(31)32/h3-6,12-13,16,21,28,30H,7-11,14H2,1-2H3,(H,29,33)/t21-/m0/s1
InChIKeyQAIHQGOJTNTBRQ-NRFANRHFSA-N
XLogP2.39
TPSA144.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
CID 166666792
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677144
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
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)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
CID 175786004
2-[(7-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677250
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
(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
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-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide (CID 166666807) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide is CC(C)C[C@H](NS(=O)(=O)c1ccc2oc3cc(N4CCNCC4=O)ccc3c2c1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide?
The InChIKey is QAIHQGOJTNTBRQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-16(2)11-21(25(33)29-26(15-27)7-8-26)30-37(34,35)18-4-6-22-20(13-18)19-5-3-17(12-23(19)36-22)31-10-9-28-14-24(31)32/h3-6,12-13,16,21,28,30H,7-11,14H2,1-2H3,(H,29,33)/t21-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[7-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide has a molecular weight of 523.62 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 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-(2-oxopiperazin-1-yl)dibenzofuran-2-yl]sulfonylamino]pentanamide is sourced from PubChem (CID 166666807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).