(2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide

C22H30N4O6 — CID 22093852

IUPAC(2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide
SMILESCOCC#Cc1ccc(C(=O)N[C@@H](CCC(=O)NO)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C22H30N4O6/c1-31-14-2-3-17-4-6-18(7-5-17)21(28)24-19(8-9-20(27)25-30)22(29)23-10-11-26-12-15-32-16-13-26/h4-7,19,30H,8-16H2,1H3,(H,23,29)(H,24,28)(H,25,27)/t19-/m0/s1
InChIKeyHTYQYRYHVZADFP-IBGZPJMESA-N
MW446.50 g/mol
LogP-0.48
Rot. Bonds10

About (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide

(2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide (PubChem CID 22093852) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide
PubChem CID22093852
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name(2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide
SMILESCOCC#Cc1ccc(C(=O)N[C@@H](CCC(=O)NO)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C22H30N4O6/c1-31-14-2-3-17-4-6-18(7-5-17)21(28)24-19(8-9-20(27)25-30)22(29)23-10-11-26-12-15-32-16-13-26/h4-7,19,30H,8-16H2,1H3,(H,23,29)(H,24,28)(H,25,27)/t19-/m0/s1
InChIKeyHTYQYRYHVZADFP-IBGZPJMESA-N
XLogP-0.48
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(hydroxyamino)-3-[(2-morpholin-4-ylacetyl)amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide;methane
CID 158233602
N-(2-morpholin-4-ylethyl)-4-propan-2-yloxybenzamide
CID 6471257
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
4-methoxy-N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 23875507
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]benzamide
CID 6724423
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide
CID 171510026
N-(2-morpholin-4-ylethyl)-4-prop-2-ynoxybenzamide
CID 6471547
N-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]benzamide
CID 100963826
4-chloro-N-[4-methyl-1-(1-morpholin-4-ylpropan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 55715611
4-bromo-N-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]benzamide
CID 26697005

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide?
The IUPAC name of (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide (CID 22093852) is (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide.
What is the SMILES notation for (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide?
The canonical SMILES for (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide is COCC#Cc1ccc(C(=O)N[C@@H](CCC(=O)NO)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide?
The InChIKey is HTYQYRYHVZADFP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N4O6/c1-31-14-2-3-17-4-6-18(7-5-17)21(28)24-19(8-9-20(27)25-30)22(29)23-10-11-26-12-15-32-16-13-26/h4-7,19,30H,8-16H2,1H3,(H,23,29)(H,24,28)(H,25,27)/t19-/m0/s1.
What are the key properties of (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide?
(2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide has a molecular weight of 446.50 g/mol, XLogP of -0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-2-[[4-(3-methoxyprop-1-ynyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)pentanediamide is sourced from PubChem (CID 22093852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).