methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C28H26BrF2N5O3 — CID 59611395

About methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59611395) has the molecular formula C28H26BrF2N5O3 and a molecular weight of 598.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59611395
• Molecular Formula: C28H26BrF2N5O3
• Molecular Weight: 598.45 g/mol
• Exact Mass: 597.12
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: [C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)C(F)(F)c3cc(Br)ccc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C28H26BrF2N5O3/c1-14(2)24(35-27(38)39-4)26(37)36-13-17(32-3)11-23(36)25-33-12-22(34-25)15-5-7-18-19-8-6-16(29)10-21(19)28(30,31)20(18)9-15/h5-10,12,14,17,23-24H,11,13H2,1-2,4H3,(H,33,34)(H,35,38)/t17-,23-,24-/m0/s1
• InChIKey: CZAGUEHCPSBUFM-DPSWKAHMSA-N
• XLogP: 5.90
• TPSA: 91.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59611395) is methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is [C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)C(F)(F)c3cc(Br)ccc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CZAGUEHCPSBUFM-DPSWKAHMSA-N. The full InChI is InChI=1S/C28H26BrF2N5O3/c1-14(2)24(35-27(38)39-4)26(37)36-13-17(32-3)11-23(36)25-33-12-22(34-25)15-5-7-18-19-8-6-16(29)10-21(19)28(30,31)20(18)9-15/h5-10,12,14,17,23-24H,11,13H2,1-2,4H3,(H,33,34)(H,35,38)/t17-,23-,24-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 598.45 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59611395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).