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

C43H49N7O7 — CID 58310336

About N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310336) has the molecular formula C43H49N7O7 and a molecular weight of 775.91 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]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• PubChem CID: 58310336
• Molecular Formula: C43H49N7O7
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.37
• IUPAC Name: N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylfuro[3,2-b]pyrrol-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)Cc1cc2oc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2n1C)c1ccccc1
• InChI: InChI=1S/C43H49N7O7/c1-25(2)39(47-38(54)24-51)42(55)50-19-9-13-33(50)41-44-23-31(46-41)27-14-16-28(17-15-27)36-22-34-37(57-36)21-30(48(34)4)20-35(53)32-12-8-18-49(32)43(56)40(45-26(3)52)29-10-6-5-7-11-29/h5-7,10-11,14-17,21-23,25,32-33,39-40,51H,8-9,12-13,18-20,24H2,1-4H3,(H,44,46)(H,45,52)(H,47,54)/t32-,33-,39-,40+/m0/s1
• InChIKey: UCJSKAOIZYLBFS-RLVZKDBYSA-N
• XLogP: 4.61
• TPSA: 182.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310336) is N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-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)Cc1cc2oc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)cc2n1C)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]-4-methylfuro[3,2-b]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The InChIKey is UCJSKAOIZYLBFS-RLVZKDBYSA-N. The full InChI is InChI=1S/C43H49N7O7/c1-25(2)39(47-38(54)24-51)42(55)50-19-9-13-33(50)41-44-23-31(46-41)27-14-16-28(17-15-27)36-22-34-37(57-36)21-30(48(34)4)20-35(53)32-12-8-18-49(32)43(56)40(45-26(3)52)29-10-6-5-7-11-29/h5-7,10-11,14-17,21-23,25,32-33,39-40,51H,8-9,12-13,18-20,24H2,1-4H3,(H,44,46)(H,45,52)(H,47,54)/t32-,33-,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]-4-methylfuro[3,2-b]pyrrol-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]-4-methylfuro[3,2-b]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 775.91 g/mol, XLogP of 4.61, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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]-4-methylfuro[3,2-b]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).