methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C33H41N5O5 — CID 142548215

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 142548215) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 142548215
• Molecular Formula: C33H41N5O5
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.31
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCCC1(CCC)c2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C33H41N5O5/c1-6-14-33(15-7-2)25-17-21(10-12-23(25)24-13-11-22(38(41)42)18-26(24)33)27-19-34-30(35-27)28-9-8-16-37(28)31(39)29(20(3)4)36-32(40)43-5/h10-13,17-20,28-29H,6-9,14-16H2,1-5H3,(H,34,35)(H,36,40)/t28-,29-/m0/s1
• InChIKey: SNSNCHLHTVKWTA-VMPREFPWSA-N
• XLogP: 6.90
• TPSA: 130.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 142548215) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCCC1(CCC)c2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is SNSNCHLHTVKWTA-VMPREFPWSA-N. The full InChI is InChI=1S/C33H41N5O5/c1-6-14-33(15-7-2)25-17-21(10-12-23(25)24-13-11-22(38(41)42)18-26(24)33)27-19-34-30(35-27)28-9-8-16-37(28)31(39)29(20(3)4)36-32(40)43-5/h10-13,17-20,28-29H,6-9,14-16H2,1-5H3,(H,34,35)(H,36,40)/t28-,29-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 587.72 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-nitro-9,9-dipropylfluoren-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142548215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).