[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate

C28H33N5O4 — CID 123536500

About [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate

[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate (PubChem CID 123536500) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate
• PubChem CID: 123536500
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate
• SMILES: CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C28H33N5O4/c1-17(2)25(37-28(36)30-3)27(35)33-14-4-5-23(33)26-31-16-22(32-26)20-10-6-18(7-11-20)19-8-12-21(13-9-19)24(34)15-29/h6-13,16-17,23,25H,4-5,14-15,29H2,1-3H3,(H,30,36)(H,31,32)/t23-,25-/m0/s1
• InChIKey: XBPVEQWDBKQBKE-ZCYQVOJMSA-N
• XLogP: 3.93
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate (CID 123536500) is [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate is CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?

The InChIKey is XBPVEQWDBKQBKE-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17(2)25(37-28(36)30-3)27(35)33-14-4-5-23(33)26-31-16-22(32-26)20-10-6-18(7-11-20)19-8-12-21(13-9-19)24(34)15-29/h6-13,16-17,23,25H,4-5,14-15,29H2,1-3H3,(H,30,36)(H,31,32)/t23-,25-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate?

[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate has a molecular weight of 503.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] N-methylcarbamate is sourced from PubChem (CID 123536500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).