[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C47H57N7O6 — CID 68765137

About [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68765137) has the molecular formula C47H57N7O6 and a molecular weight of 816.02 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68765137
• Molecular Formula: C47H57N7O6
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.44
• IUPAC Name: [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C47H57N7O6/c1-47(2,3)41(50-46(59)60)45(58)54-29-13-19-39(54)43(56)49-36-26-22-33(23-27-36)31-52(37-16-10-7-11-17-37)30-32-20-24-35(25-21-32)48-42(55)38-18-12-28-53(38)44(57)40(51(4)5)34-14-8-6-9-15-34/h6-11,14-17,20-27,38-41,50H,12-13,18-19,28-31H2,1-5H3,(H,48,55)(H,49,56)(H,59,60)/t38-,39-,40+,41+/m0/s1
• InChIKey: UAQCROYHYHVQPM-LETRWZBTSA-N
• XLogP: 6.74
• TPSA: 154.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68765137) is [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is UAQCROYHYHVQPM-LETRWZBTSA-N. The full InChI is InChI=1S/C47H57N7O6/c1-47(2,3)41(50-46(59)60)45(58)54-29-13-19-39(54)43(56)49-36-26-22-33(23-27-36)31-52(37-16-10-7-11-17-37)30-32-20-24-35(25-21-32)48-42(55)38-18-12-28-53(38)44(57)40(51(4)5)34-14-8-6-9-15-34/h6-11,14-17,20-27,38-41,50H,12-13,18-19,28-31H2,1-5H3,(H,48,55)(H,49,56)(H,59,60)/t38-,39-,40+,41+/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 816.02 g/mol, XLogP of 6.74, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68765137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).