[(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid

C46H50N6O7 — CID 118340361

About [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid

[(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid (PubChem CID 118340361) has the molecular formula C46H50N6O7 and a molecular weight of 798.94 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
• PubChem CID: 118340361
• Molecular Formula: C46H50N6O7
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.37
• IUPAC Name: [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
• SMILES: CC(C)N(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)C4CCCN4C(=O)C(c4ccccc4)N(C)C)ccc3o2)cc1)c1ccccc1
• InChI: InChI=1S/C46H50N6O7/c1-29(2)52(46(57)58)41(32-15-9-6-10-16-32)45(56)51-26-12-17-36(51)42(53)47-34-21-19-30(20-22-34)39-28-33-27-35(23-24-38(33)59-39)48-43(54)37-18-11-25-50(37)44(55)40(49(3)4)31-13-7-5-8-14-31/h5-10,13-16,19-24,27-29,36-37,40-41H,11-12,17-18,25-26H2,1-4H3,(H,47,53)(H,48,54)(H,57,58)/t36-,37?,40?,41+/m0/s1
• InChIKey: AWYLNIRYHONLRK-KBLSKVLMSA-N
• XLogP: 7.39
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid (CID 118340361) is [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)C4CCCN4C(=O)C(c4ccccc4)N(C)C)ccc3o2)cc1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The InChIKey is AWYLNIRYHONLRK-KBLSKVLMSA-N. The full InChI is InChI=1S/C46H50N6O7/c1-29(2)52(46(57)58)41(32-15-9-6-10-16-32)45(56)51-26-12-17-36(51)42(53)47-34-21-19-30(20-22-34)39-28-33-27-35(23-24-38(33)59-39)48-43(54)37-18-11-25-50(37)44(55)40(49(3)4)31-13-7-5-8-14-31/h5-10,13-16,19-24,27-29,36-37,40-41H,11-12,17-18,25-26H2,1-4H3,(H,47,53)(H,48,54)(H,57,58)/t36-,37?,40?,41+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

[(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid has a molecular weight of 798.94 g/mol, XLogP of 7.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 118340361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).