iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate

C23H27IN2O7 — CID 152745634

About iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate

iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate (PubChem CID 152745634) has the molecular formula C23H27IN2O7 and a molecular weight of 570.38 g/mol. Its IUPAC name is iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate
• PubChem CID: 152745634
• Molecular Formula: C23H27IN2O7
• Molecular Weight: 570.38 g/mol
• Exact Mass: 570.09
• IUPAC Name: iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)n1cc(C(=O)OCI)ccc1=O
• InChI: InChI=1S/C23H27IN2O7/c1-4-15(2)20(25-23(30)31-13-17-8-6-5-7-9-17)22(29)33-16(3)26-12-18(10-11-19(26)27)21(28)32-14-24/h5-12,15-16,20H,4,13-14H2,1-3H3,(H,25,30)/t15-,16?,20-/m0/s1
• InChIKey: RRZXBNUKXIGWGR-HWYGMYFGSA-N
• XLogP: 3.80
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.38
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate?

The IUPAC name of iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate (CID 152745634) is iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate.

What is the SMILES notation for iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate?

The canonical SMILES for iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)n1cc(C(=O)OCI)ccc1=O.

What is the InChIKey of iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate?

The InChIKey is RRZXBNUKXIGWGR-HWYGMYFGSA-N. The full InChI is InChI=1S/C23H27IN2O7/c1-4-15(2)20(25-23(30)31-13-17-8-6-5-7-9-17)22(29)33-16(3)26-12-18(10-11-19(26)27)21(28)32-14-24/h5-12,15-16,20H,4,13-14H2,1-3H3,(H,25,30)/t15-,16?,20-/m0/s1.

What are the key properties of iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate?

iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 570.38 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iodomethyl 1-[1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 152745634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).