methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate

C19H26BrIN4O3 — CID 130414861

About methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate (PubChem CID 130414861) has the molecular formula C19H26BrIN4O3 and a molecular weight of 565.25 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate
• PubChem CID: 130414861
• Molecular Formula: C19H26BrIN4O3
• Molecular Weight: 565.25 g/mol
• Exact Mass: 564.02
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate
• SMILES: C=C(Br)CCC(=C)c1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)I)[nH]1
• InChI: InChI=1S/C19H26BrIN4O3/c1-11(7-8-12(2)20)14-10-22-17(23-14)15-6-5-9-25(15)18(26)16(13(3)21)24-19(27)28-4/h10,13,15-16H,1-2,5-9H2,3-4H3,(H,22,23)(H,24,27)/t13?,15-,16-/m0/s1
• InChIKey: RXMJUFQCNZTXSW-FMYDAXTQSA-N
• XLogP: 4.32
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.25
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate (CID 130414861) is methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate is C=C(Br)CCC(=C)c1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)I)[nH]1.

What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate?

The InChIKey is RXMJUFQCNZTXSW-FMYDAXTQSA-N. The full InChI is InChI=1S/C19H26BrIN4O3/c1-11(7-8-12(2)20)14-10-22-17(23-14)15-6-5-9-25(15)18(26)16(13(3)21)24-19(27)28-4/h10,13,15-16H,1-2,5-9H2,3-4H3,(H,22,23)(H,24,27)/t13?,15-,16-/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate has a molecular weight of 565.25 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[5-(5-bromohexa-1,5-dien-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-iodo-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130414861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).