(2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide

C25H36ClN3O3 — CID 164955461

IUPAC(2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide
SMILESCCN(CCCCC(C[C@@H](OC)c1ccc(C)c(C)c1)C(=O)NO)Cc1ccc(Cl)cn1
InChIInChI=1S/C25H36ClN3O3/c1-5-29(17-23-12-11-22(26)16-27-23)13-7-6-8-21(25(30)28-31)15-24(32-4)20-10-9-18(2)19(3)14-20/h9-12,14,16,21,24,31H,5-8,13,15,17H2,1-4H3,(H,28,30)/t21?,24-/m1/s1
InChIKeyFBKHDOCAGBNMNE-MQNHUJCZSA-N
MW462.03 g/mol
LogP5.24
Rot. Bonds13

About (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide

(2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide (PubChem CID 164955461) has the molecular formula C25H36ClN3O3 and a molecular weight of 462.03 g/mol. Its IUPAC name is (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide
PubChem CID164955461
Molecular FormulaC25H36ClN3O3
Molecular Weight462.03 g/mol
Exact Mass461.24
IUPAC Name(2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide
SMILESCCN(CCCCC(C[C@@H](OC)c1ccc(C)c(C)c1)C(=O)NO)Cc1ccc(Cl)cn1
InChIInChI=1S/C25H36ClN3O3/c1-5-29(17-23-12-11-22(26)16-27-23)13-7-6-8-21(25(30)28-31)15-24(32-4)20-10-9-18(2)19(3)14-20/h9-12,14,16,21,24,31H,5-8,13,15,17H2,1-4H3,(H,28,30)/t21?,24-/m1/s1
InChIKeyFBKHDOCAGBNMNE-MQNHUJCZSA-N
XLogP5.24
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.03
LogP ≤ 55.24
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide?
The IUPAC name of (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide (CID 164955461) is (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide is CCN(CCCCC(C[C@@H](OC)c1ccc(C)c(C)c1)C(=O)NO)Cc1ccc(Cl)cn1.
What is the InChIKey of (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide?
The InChIKey is FBKHDOCAGBNMNE-MQNHUJCZSA-N. The full InChI is InChI=1S/C25H36ClN3O3/c1-5-29(17-23-12-11-22(26)16-27-23)13-7-6-8-21(25(30)28-31)15-24(32-4)20-10-9-18(2)19(3)14-20/h9-12,14,16,21,24,31H,5-8,13,15,17H2,1-4H3,(H,28,30)/t21?,24-/m1/s1.
What are the key properties of (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide?
(2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide has a molecular weight of 462.03 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(5-chloro-2-pyridinyl)methyl-ethylamino]-2-[(2R)-2-(3,4-dimethylphenyl)-2-methoxyethyl]-N-hydroxyhexanamide is sourced from PubChem (CID 164955461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).