methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate

C48H52N10O8 — CID 70650481

About methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate

methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 70650481) has the molecular formula C48H52N10O8 and a molecular weight of 897.01 g/mol. Its IUPAC name is methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate
• PubChem CID: 70650481
• Molecular Formula: C48H52N10O8
• Molecular Weight: 897.01 g/mol
• Exact Mass: 896.40
• IUPAC Name: methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCN(C(=O)OC)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H52N10O8/c1-28(2)40(54-46(61)64-3)44(59)58-23-22-56(48(63)66-5)27-39(58)43-50-25-36(52-43)30-15-13-29(14-16-30)34-19-17-32-24-33(18-20-35(32)51-34)37-26-49-42(53-37)38-12-9-21-57(38)45(60)41(55-47(62)65-4)31-10-7-6-8-11-31/h6-8,10-11,13-20,24-26,28,38-41H,9,12,21-23,27H2,1-5H3,(H,49,53)(H,50,52)(H,54,61)(H,55,62)/t38-,39-,40-,41+/m0/s1
• InChIKey: JHMPXEGSRIZXMG-SXXQQZPASA-N
• XLogP: 6.78
• TPSA: 217.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.01
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?

The IUPAC name of methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate (CID 70650481) is methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?

The canonical SMILES for methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCN(C(=O)OC)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4n3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?

The InChIKey is JHMPXEGSRIZXMG-SXXQQZPASA-N. The full InChI is InChI=1S/C48H52N10O8/c1-28(2)40(54-46(61)64-3)44(59)58-23-22-56(48(63)66-5)27-39(58)43-50-25-36(52-43)30-15-13-29(14-16-30)34-19-17-32-24-33(18-20-35(32)51-34)37-26-49-42(53-37)38-12-9-21-57(38)45(60)41(55-47(62)65-4)31-10-7-6-8-11-31/h6-8,10-11,13-20,24-26,28,38-41H,9,12,21-23,27H2,1-5H3,(H,49,53)(H,50,52)(H,54,61)(H,55,62)/t38-,39-,40-,41+/m0/s1.

What are the key properties of methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate?

methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 897.01 g/mol, XLogP of 6.78, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70650481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).