methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C32H38BrN3O3 — CID 129018914

About methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129018914) has the molecular formula C32H38BrN3O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129018914
• Molecular Formula: C32H38BrN3O3
• Molecular Weight: 592.58 g/mol
• Exact Mass: 591.21
• IUPAC Name: methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(N/C=C(/c1ccc2c(ccc3cc(Br)ccc32)c1)C(C)C)C1CCCN1C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C32H38BrN3O3/c1-19(2)28(23-11-13-26-22(16-23)9-10-24-17-25(33)12-14-27(24)26)18-34-21(5)29-8-7-15-36(29)31(37)30(20(3)4)35-32(38)39-6/h9-14,16-20,29-30,34H,5,7-8,15H2,1-4,6H3,(H,35,38)/b28-18+
• InChIKey: GGGRWDGRJILMRL-MTDXEUNCSA-N
• XLogP: 7.23
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129018914) is methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N/C=C(/c1ccc2c(ccc3cc(Br)ccc32)c1)C(C)C)C1CCCN1C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GGGRWDGRJILMRL-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H38BrN3O3/c1-19(2)28(23-11-13-26-22(16-23)9-10-24-17-25(33)12-14-27(24)26)18-34-21(5)29-8-7-15-36(29)31(37)30(20(3)4)35-32(38)39-6/h9-14,16-20,29-30,34H,5,7-8,15H2,1-4,6H3,(H,35,38)/b28-18+.

What are the key properties of methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 592.58 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[1-[[(E)-2-(7-bromophenanthren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129018914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).