N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide

C36H48F2N6O4 — CID 129044228

About N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide

N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide (PubChem CID 129044228) has the molecular formula C36H48F2N6O4 and a molecular weight of 666.81 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
• PubChem CID: 129044228
• Molecular Formula: C36H48F2N6O4
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.37
• IUPAC Name: N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=C(F)CC2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2c(n1)CCC2)C(C)(C)C
• InChI: InChI=1S/C36H48F2N6O4/c1-23(39-5)33(45)41-32(36(2,3)4)35(47)44-21-29(48-28-14-12-26(38)13-15-28)19-27(44)20-43(18-16-24-8-10-25(37)11-9-24)34(46)30-22-42-17-6-7-31(42)40-30/h8-12,14,22-23,27,29,32,39H,6-7,13,15-21H2,1-5H3,(H,41,45)/t23-,27-,29-,32+/m0/s1
• InChIKey: BHIPOJPNTKUHQA-UBLMAXGISA-N
• XLogP: 4.31
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide?

The IUPAC name of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide (CID 129044228) is N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide.

What is the SMILES notation for N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide?

The canonical SMILES for N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC2=CC=C(F)CC2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2c(n1)CCC2)C(C)(C)C.

What is the InChIKey of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide?

The InChIKey is BHIPOJPNTKUHQA-UBLMAXGISA-N. The full InChI is InChI=1S/C36H48F2N6O4/c1-23(39-5)33(45)41-32(36(2,3)4)35(47)44-21-29(48-28-14-12-26(38)13-15-28)19-27(44)20-43(18-16-24-8-10-25(37)11-9-24)34(46)30-22-42-17-6-7-31(42)40-30/h8-12,14,22-23,27,29,32,39H,6-7,13,15-21H2,1-5H3,(H,41,45)/t23-,27-,29-,32+/m0/s1.

What are the key properties of N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide?

N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide has a molecular weight of 666.81 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide is sourced from PubChem (CID 129044228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).