[(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid

C13H25N4O4P — CID 141315645

IUPAC[(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid
SMILESCCC[C@H](NC(C)=O)[C@H]1CC=C(P(=O)(O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C13H25N4O4P/c1-3-4-11(16-8(2)18)10-6-5-9(22(19,20)21)7-12(10)17-13(14)15/h5,10-12H,3-4,6-7H2,1-2H3,(H,16,18)(H4,14,15,17)(H2,19,20,21)/t10-,11+,12+/m1/s1
InChIKeyQKBWSHLWZGSXOV-WOPDTQHZSA-N
MW332.34 g/mol
LogP0.40
Rot. Bonds6

About [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid

[(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid (PubChem CID 141315645) has the molecular formula C13H25N4O4P and a molecular weight of 332.34 g/mol. Its IUPAC name is [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid.

Molecular Properties

Compound Name[(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid
PubChem CID141315645
Molecular FormulaC13H25N4O4P
Molecular Weight332.34 g/mol
Exact Mass332.16
IUPAC Name[(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid
SMILESCCC[C@H](NC(C)=O)[C@H]1CC=C(P(=O)(O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C13H25N4O4P/c1-3-4-11(16-8(2)18)10-6-5-9(22(19,20)21)7-12(10)17-13(14)15/h5,10-12H,3-4,6-7H2,1-2H3,(H,16,18)(H4,14,15,17)(H2,19,20,21)/t10-,11+,12+/m1/s1
InChIKeyQKBWSHLWZGSXOV-WOPDTQHZSA-N
XLogP0.40
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid?
The IUPAC name of [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid (CID 141315645) is [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid.
What is the SMILES notation for [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid?
The canonical SMILES for [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid is CCC[C@H](NC(C)=O)[C@H]1CC=C(P(=O)(O)O)C[C@@H]1N=C(N)N.
What is the InChIKey of [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid?
The InChIKey is QKBWSHLWZGSXOV-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H25N4O4P/c1-3-4-11(16-8(2)18)10-6-5-9(22(19,20)21)7-12(10)17-13(14)15/h5,10-12H,3-4,6-7H2,1-2H3,(H,16,18)(H4,14,15,17)(H2,19,20,21)/t10-,11+,12+/m1/s1.
What are the key properties of [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid?
[(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid has a molecular weight of 332.34 g/mol, XLogP of 0.40, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexen-1-yl]phosphonic acid is sourced from PubChem (CID 141315645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).