(Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide

C21H35IN5O5P — CID 168936489

About (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide

(Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide (PubChem CID 168936489) has the molecular formula C21H35IN5O5P and a molecular weight of 595.42 g/mol. Its IUPAC name is (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide
• PubChem CID: 168936489
• Molecular Formula: C21H35IN5O5P
• Molecular Weight: 595.42 g/mol
• Exact Mass: 595.14
• IUPAC Name: (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide
• SMILES: C/C(=C/N(C)C1C=C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@](C)(CNI)O1)C(=O)NC=O
• InChI: InChI=1S/C21H35IN5O5P/c1-15(2)27(16(3)4)33(30-10-8-9-23)32-18-11-19(31-21(18,6)13-25-22)26(7)12-17(5)20(29)24-14-28/h11-12,14-16,19,25H,8,10,13H2,1-7H3,(H,24,28,29)/b17-12-/t19?,21-,33?/m1/s1
• InChIKey: WVYOTDBMHBBQBT-DVJZGJHSSA-N
• XLogP: 3.33
• TPSA: 116.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.42
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide?

The IUPAC name of (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide (CID 168936489) is (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide.

What is the SMILES notation for (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide?

The canonical SMILES for (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide is C/C(=C/N(C)C1C=C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@](C)(CNI)O1)C(=O)NC=O.

What is the InChIKey of (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide?

The InChIKey is WVYOTDBMHBBQBT-DVJZGJHSSA-N. The full InChI is InChI=1S/C21H35IN5O5P/c1-15(2)27(16(3)4)33(30-10-8-9-23)32-18-11-19(31-21(18,6)13-25-22)26(7)12-17(5)20(29)24-14-28/h11-12,14-16,19,25H,8,10,13H2,1-7H3,(H,24,28,29)/b17-12-/t19?,21-,33?/m1/s1.

What are the key properties of (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide?

(Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide has a molecular weight of 595.42 g/mol, XLogP of 3.33, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[[(5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[(iodoamino)methyl]-5-methyl-2H-furan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide is sourced from PubChem (CID 168936489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).