carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate

C42H56N10O6 — CID 91159947

About carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate

carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate (PubChem CID 91159947) has the molecular formula C42H56N10O6 and a molecular weight of 796.97 g/mol. Its IUPAC name is carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate
• PubChem CID: 91159947
• Molecular Formula: C42H56N10O6
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.44
• IUPAC Name: carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate
• SMILES: Cc1c(-c2ccc(-c3cnc(C4CCCN4[C@@H](CCN(C)C)C(=O)OC(N)=O)[nH]3)cc2)ccc(-c2cnc(C3CCCN3[C@@H](CCN(C)C)C(=O)OC(N)=O)[nH]2)c1C
• InChI: InChI=1S/C42H56N10O6/c1-25-26(2)30(32-24-46-38(48-32)34-10-8-20-52(34)36(18-22-50(5)6)40(54)58-42(44)56)16-15-29(25)27-11-13-28(14-12-27)31-23-45-37(47-31)33-9-7-19-51(33)35(17-21-49(3)4)39(53)57-41(43)55/h11-16,23-24,33-36H,7-10,17-22H2,1-6H3,(H2,43,55)(H2,44,56)(H,45,47)(H,46,48)/t33?,34?,35-,36-/m0/s1
• InChIKey: AMELLOZZEJNEPN-MFTWVQLTSA-N
• XLogP: 4.91
• TPSA: 209.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate?

The IUPAC name of carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate (CID 91159947) is carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate.

What is the SMILES notation for carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate?

The canonical SMILES for carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate is Cc1c(-c2ccc(-c3cnc(C4CCCN4[C@@H](CCN(C)C)C(=O)OC(N)=O)[nH]3)cc2)ccc(-c2cnc(C3CCCN3[C@@H](CCN(C)C)C(=O)OC(N)=O)[nH]2)c1C.

What is the InChIKey of carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate?

The InChIKey is AMELLOZZEJNEPN-MFTWVQLTSA-N. The full InChI is InChI=1S/C42H56N10O6/c1-25-26(2)30(32-24-46-38(48-32)34-10-8-20-52(34)36(18-22-50(5)6)40(54)58-42(44)56)16-15-29(25)27-11-13-28(14-12-27)31-23-45-37(47-31)33-9-7-19-51(33)35(17-21-49(3)4)39(53)57-41(43)55/h11-16,23-24,33-36H,7-10,17-22H2,1-6H3,(H2,43,55)(H2,44,56)(H,45,47)(H,46,48)/t33?,34?,35-,36-/m0/s1.

What are the key properties of carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate?

carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate has a molecular weight of 796.97 g/mol, XLogP of 4.91, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl (2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-1-carbamoyloxy-4-(dimethylamino)-1-oxobutan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-(dimethylamino)butanoate is sourced from PubChem (CID 91159947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).