methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H51N9O6 — CID 46222587

About methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46222587) has the molecular formula C43H51N9O6 and a molecular weight of 789.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 46222587
• Molecular Formula: C43H51N9O6
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)cc4)cnc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C43H51N9O6/c1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)30-19-28-15-16-29(20-31(28)44-21-30)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6/h11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t34-,35+,36-,37+/m1/s1
• InChIKey: QOUSOVGFZOVJPV-VQJPNMBPSA-N
• XLogP: 6.77
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46222587) is methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@H]6CCCN6C(=O)[C@H](NC(=O)OC)C(C)C)[nH]5)cc4)cnc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QOUSOVGFZOVJPV-VQJPNMBPSA-N. The full InChI is InChI=1S/C43H51N9O6/c1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)30-19-28-15-16-29(20-31(28)44-21-30)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6/h11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t34-,35+,36-,37+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 789.94 g/mol, XLogP of 6.77, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46222587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).