(2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide

C23H25N3O5 — CID 71297191

IUPAC(2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide
SMILESO=C(CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO
InChIInChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyCNHUGIBXGNVURP-FQEVSTJZSA-N
MW423.47 g/mol
LogP0.97
Rot. Bonds9

About (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide

(2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide (PubChem CID 71297191) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide
PubChem CID71297191
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide
SMILESO=C(CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO
InChIInChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyCNHUGIBXGNVURP-FQEVSTJZSA-N
XLogP0.97
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide?
The IUPAC name of (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide (CID 71297191) is (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide is O=C(CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO)NCCCO.
What is the InChIKey of (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide?
The InChIKey is CNHUGIBXGNVURP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1.
What are the key properties of (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide?
(2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide has a molecular weight of 423.47 g/mol, XLogP of 0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-N'-(3-hydroxypropyl)-2-[[4-(2-phenylethynyl)benzoyl]amino]pentanediamide is sourced from PubChem (CID 71297191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).