N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide

C18H31N5O2 — CID 95980508

IUPACN-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
SMILESC[C@@H](CC(=O)NC[C@@H](c1cnn(C)c1)N(C)C)NC(=O)C1CCCC1
InChIInChI=1S/C18H31N5O2/c1-13(21-18(25)14-7-5-6-8-14)9-17(24)19-11-16(22(2)3)15-10-20-23(4)12-15/h10,12-14,16H,5-9,11H2,1-4H3,(H,19,24)(H,21,25)/t13-,16-/m0/s1
InChIKeyQCSVQLOHCUBNCU-BBRMVZONSA-N
MW349.48 g/mol
LogP1.22
Rot. Bonds8

About N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide

N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide (PubChem CID 95980508) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
PubChem CID95980508
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC NameN-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
SMILESC[C@@H](CC(=O)NC[C@@H](c1cnn(C)c1)N(C)C)NC(=O)C1CCCC1
InChIInChI=1S/C18H31N5O2/c1-13(21-18(25)14-7-5-6-8-14)9-17(24)19-11-16(22(2)3)15-10-20-23(4)12-15/h10,12-14,16H,5-9,11H2,1-4H3,(H,19,24)(H,21,25)/t13-,16-/m0/s1
InChIKeyQCSVQLOHCUBNCU-BBRMVZONSA-N
XLogP1.22
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538964
N-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 126782275
3-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 124737436
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 95771367
1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 95771368
N-[4-[(2-hydroxy-3-phenylpropyl)amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 111102571
(2R,3R)-N-[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxamide
CID 99831027
methyl (3S)-3-[[(3R)-3-(cyclopentanecarbonylamino)butanoyl]amino]butanoate
CID 95609074
(4aS,8aR)-N-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxamide
CID 100906866
N-[4-[2-(methylamino)ethylamino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119500807
ethyl 3-(dimethylamino)-3-(1-methylpyrazol-4-yl)propanoate
CID 64541804

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide (CID 95980508) is N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide is C[C@@H](CC(=O)NC[C@@H](c1cnn(C)c1)N(C)C)NC(=O)C1CCCC1.
What is the InChIKey of N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide?
The InChIKey is QCSVQLOHCUBNCU-BBRMVZONSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-13(21-18(25)14-7-5-6-8-14)9-17(24)19-11-16(22(2)3)15-10-20-23(4)12-15/h10,12-14,16H,5-9,11H2,1-4H3,(H,19,24)(H,21,25)/t13-,16-/m0/s1.
What are the key properties of N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide?
N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide has a molecular weight of 349.48 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[(2R)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 95980508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).