benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate

C29H30I2N5O3S- — CID 145460584

About benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate

benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate (PubChem CID 145460584) has the molecular formula C29H30I2N5O3S- and a molecular weight of 782.47 g/mol. Its IUPAC name is benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate
• PubChem CID: 145460584
• Molecular Formula: C29H30I2N5O3S-
• Molecular Weight: 782.47 g/mol
• Exact Mass: 782.02
• IUPAC Name: benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate
• SMILES: C[I-]I1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C29H30I2N5O3S/c1-29(24-13-23(18-40-24)22-12-20(14-32)15-34-16-22)25(26(37)31(30-2)27(33)35-29)21-8-10-36(11-9-21)28(38)39-17-19-6-4-3-5-7-19/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,33,35)/q-1/t25-,29-/m1/s1
• InChIKey: NUYDXORLZYODRG-VAVYLYDRSA-N
• XLogP: 2.56
• TPSA: 121.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.47
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate (CID 145460584) is benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate is C[I-]I1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.

What is the InChIKey of benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate?

The InChIKey is NUYDXORLZYODRG-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H30I2N5O3S/c1-29(24-13-23(18-40-24)22-12-20(14-32)15-34-16-22)25(26(37)31(30-2)27(33)35-29)21-8-10-36(11-9-21)28(38)39-17-19-6-4-3-5-7-19/h3-7,12-13,15-16,18,21,25H,8-11,17H2,1-2H3,(H2,33,35)/q-1/t25-,29-/m1/s1.

What are the key properties of benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate?

benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate has a molecular weight of 782.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(4S,5S)-2-amino-4-[4-(5-cyano-3-pyridinyl)thiophen-2-yl]-4-methyl-1-methyliodanuidyl-6-oxo-5H-1λ3,3-iodazin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 145460584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).