methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H52N10O6 — CID 54760017

About methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54760017) has the molecular formula C41H52N10O6 and a molecular weight of 780.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 54760017
• Molecular Formula: C41H52N10O6
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.41
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-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(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](C6CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)nn3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H52N10O6/c1-22(2)34(46-40(54)56-5)38(52)50-17-7-8-32(50)36-42-19-30(44-36)26-13-11-25(12-14-26)28-15-16-29(49-48-28)31-20-43-37(45-31)33-18-27(24-9-10-24)21-51(33)39(53)35(23(3)4)47-41(55)57-6/h11-16,19-20,22-24,27,32-35H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,54)(H,47,55)/t27-,32-,33-,34-,35-/m0/s1
• InChIKey: IJICPSZMWZKTDZ-KIWNAKGSSA-N
• XLogP: 5.65
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54760017) is methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-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,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-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(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H](C6CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)nn3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IJICPSZMWZKTDZ-KIWNAKGSSA-N. The full InChI is InChI=1S/C41H52N10O6/c1-22(2)34(46-40(54)56-5)38(52)50-17-7-8-32(50)36-42-19-30(44-36)26-13-11-25(12-14-26)28-15-16-29(49-48-28)31-20-43-37(45-31)33-18-27(24-9-10-24)21-51(33)39(53)35(23(3)4)47-41(55)57-6/h11-16,19-20,22-24,27,32-35H,7-10,17-18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,54)(H,47,55)/t27-,32-,33-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 780.93 g/mol, XLogP of 5.65, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-4-cyclopropyl-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54760017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).