(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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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).