N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

C19H31N5O4 — CID 155128785

IUPACN-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)COc1cc(C)nc(C)c1
InChIInChI=1S/C19H31N5O4/c1-12-9-14(10-13(2)23-12)28-11-16(25)15(7-6-8-22-18(20)21)24-17(26)19(3,4)27-5/h9-10,15H,6-8,11H2,1-5H3,(H,24,26)(H4,20,21,22)/t15-/m0/s1
InChIKeyZUMDMJCDLDQTMZ-HNNXBMFYSA-N
MW393.49 g/mol
LogP0.61
Rot. Bonds11

About N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 155128785) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
PubChem CID155128785
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC NameN-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)COc1cc(C)nc(C)c1
InChIInChI=1S/C19H31N5O4/c1-12-9-14(10-13(2)23-12)28-11-16(25)15(7-6-8-22-18(20)21)24-17(26)19(3,4)27-5/h9-10,15H,6-8,11H2,1-5H3,(H,24,26)(H4,20,21,22)/t15-/m0/s1
InChIKeyZUMDMJCDLDQTMZ-HNNXBMFYSA-N
XLogP0.61
TPSA141.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (CID 155128785) is N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)COc1cc(C)nc(C)c1.
What is the InChIKey of N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The InChIKey is ZUMDMJCDLDQTMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-12-9-14(10-13(2)23-12)28-11-16(25)15(7-6-8-22-18(20)21)24-17(26)19(3,4)27-5/h9-10,15H,6-8,11H2,1-5H3,(H,24,26)(H4,20,21,22)/t15-/m0/s1.
What are the key properties of N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 393.49 g/mol, XLogP of 0.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-(diaminomethylideneamino)-1-[(2,6-dimethyl-4-pyridinyl)oxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 155128785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).