N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

C43H48N6O7 — CID 58310068

About N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310068) has the molecular formula C43H48N6O7 and a molecular weight of 760.89 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• PubChem CID: 58310068
• Molecular Formula: C43H48N6O7
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.36
• IUPAC Name: N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• SMILES: CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)CC1=Cc2oc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2C1)c1ccccc1
• InChI: InChI=1S/C43H48N6O7/c1-25(2)39(47-38(53)24-50)42(54)49-18-8-12-34(49)41-44-23-32(46-41)28-13-15-29(16-14-28)37-22-31-19-27(21-36(31)56-37)20-35(52)33-11-7-17-48(33)43(55)40(45-26(3)51)30-9-5-4-6-10-30/h4-6,9-10,13-16,21-23,25,33-34,39-40,50H,7-8,11-12,17-20,24H2,1-3H3,(H,44,46)(H,45,51)(H,47,53)/t33-,34-,39-,40+/m0/s1
• InChIKey: HLMZNLGRGMSBKN-SGBXPBLSSA-N
• XLogP: 4.90
• TPSA: 177.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310068) is N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)CC1=Cc2oc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2C1)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The InChIKey is HLMZNLGRGMSBKN-SGBXPBLSSA-N. The full InChI is InChI=1S/C43H48N6O7/c1-25(2)39(47-38(53)24-50)42(54)49-18-8-12-34(49)41-44-23-32(46-41)28-13-15-29(16-14-28)37-22-31-19-27(21-36(31)56-37)20-35(52)33-11-7-17-48(33)43(55)40(45-26(3)51)30-9-5-4-6-10-30/h4-6,9-10,13-16,21-23,25,33-34,39-40,50H,7-8,11-12,17-20,24H2,1-3H3,(H,44,46)(H,45,51)(H,47,53)/t33-,34-,39-,40+/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 760.89 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4H-cyclopenta[b]furan-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).