N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

C16H24N6O5 — CID 155140332

IUPACN-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc1ccon1
InChIInChI=1S/C16H24N6O5/c1-16(2,25-3)14(24)21-11(5-4-7-19-15(18)20-10-17)12(23)9-26-13-6-8-27-22-13/h6,8,11H,4-5,7,9H2,1-3H3,(H,21,24)(H3,18,19,20)/t11-/m0/s1
InChIKeyZKYDCDANUWOZKP-NSHDSACASA-N
MW380.41 g/mol
LogP-0.30
Rot. Bonds11

About N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 155140332) has the molecular formula C16H24N6O5 and a molecular weight of 380.41 g/mol. Its IUPAC name is N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
PubChem CID155140332
Molecular FormulaC16H24N6O5
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC NameN-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc1ccon1
InChIInChI=1S/C16H24N6O5/c1-16(2,25-3)14(24)21-11(5-4-7-19-15(18)20-10-17)12(23)9-26-13-6-8-27-22-13/h6,8,11H,4-5,7,9H2,1-3H3,(H,21,24)(H3,18,19,20)/t11-/m0/s1
InChIKeyZKYDCDANUWOZKP-NSHDSACASA-N
XLogP-0.30
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (CID 155140332) is N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc1ccon1.
What is the InChIKey of N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The InChIKey is ZKYDCDANUWOZKP-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N6O5/c1-16(2,25-3)14(24)21-11(5-4-7-19-15(18)20-10-17)12(23)9-26-13-6-8-27-22-13/h6,8,11H,4-5,7,9H2,1-3H3,(H,21,24)(H3,18,19,20)/t11-/m0/s1.
What are the key properties of N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 380.41 g/mol, XLogP of -0.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 155140332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).