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

C17H25N5O5 — CID 165018071

IUPACN-[(3S)-6-[(1-amino-2-cyanoethylidene)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)CC#N)C(=O)COc1ccon1
InChIInChI=1S/C17H25N5O5/c1-17(2,25-3)16(24)21-12(5-4-9-20-14(19)6-8-18)13(23)11-26-15-7-10-27-22-15/h7,10,12H,4-6,9,11H2,1-3H3,(H2,19,20)(H,21,24)/t12-/m0/s1
InChIKeyKSWFSXKLAIDAQS-LBPRGKRZSA-N
MW379.42 g/mol
LogP0.58
Rot. Bonds12

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

N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 165018071) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
PubChem CID165018071
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC NameN-[(3S)-6-[(1-amino-2-cyanoethylidene)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)CC#N)C(=O)COc1ccon1
InChIInChI=1S/C17H25N5O5/c1-17(2,25-3)16(24)21-12(5-4-9-20-14(19)6-8-18)13(23)11-26-15-7-10-27-22-15/h7,10,12H,4-6,9,11H2,1-3H3,(H2,19,20)(H,21,24)/t12-/m0/s1
InChIKeyKSWFSXKLAIDAQS-LBPRGKRZSA-N
XLogP0.58
TPSA152.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (CID 165018071) is N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[(3S)-6-[(1-amino-2-cyanoethylidene)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)CC#N)C(=O)COc1ccon1.
What is the InChIKey of N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The InChIKey is KSWFSXKLAIDAQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-17(2,25-3)16(24)21-12(5-4-9-20-14(19)6-8-18)13(23)11-26-15-7-10-27-22-15/h7,10,12H,4-6,9,11H2,1-3H3,(H2,19,20)(H,21,24)/t12-/m0/s1.
What are the key properties of N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 379.42 g/mol, XLogP of 0.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-[(1-amino-2-cyanoethylidene)amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 165018071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).