[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C41H48N8O6 — CID 71140400

About [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 71140400) has the molecular formula C41H48N8O6 and a molecular weight of 748.89 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 71140400
• Molecular Formula: C41H48N8O6
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.37
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(NC(=O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H48N8O6/c1-25(2)34(45-41(54)55)38(51)48-22-8-12-32(48)36-42-24-31(44-36)28-16-14-26(15-17-28)27-18-20-30(21-19-27)43-40(53)46-37(50)33-13-9-23-49(33)39(52)35(47(3)4)29-10-6-5-7-11-29/h5-7,10-11,14-21,24-25,32-35,45H,8-9,12-13,22-23H2,1-4H3,(H,42,44)(H,54,55)(H2,43,46,50,53)/t32-,33-,34-,35+/m0/s1
• InChIKey: BUWZIWCAJYLXAT-AYXCPNKJSA-N
• XLogP: 5.64
• TPSA: 180.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.89
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 71140400) is [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(NC(=O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is BUWZIWCAJYLXAT-AYXCPNKJSA-N. The full InChI is InChI=1S/C41H48N8O6/c1-25(2)34(45-41(54)55)38(51)48-22-8-12-32(48)36-42-24-31(44-36)28-16-14-26(15-17-28)27-18-20-30(21-19-27)43-40(53)46-37(50)33-13-9-23-49(33)39(52)35(47(3)4)29-10-6-5-7-11-29/h5-7,10-11,14-21,24-25,32-35,45H,8-9,12-13,22-23H2,1-4H3,(H,42,44)(H,54,55)(H2,43,46,50,53)/t32-,33-,34-,35+/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 748.89 g/mol, XLogP of 5.64, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]carbamoylamino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 71140400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).