methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N8O5 — CID 69163996

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 69163996) has the molecular formula C44H54N8O5 and a molecular weight of 774.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-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-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 69163996
• Molecular Formula: C44H54N8O5
• Molecular Weight: 774.97 g/mol
• Exact Mass: 774.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-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(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H54N8O5/c1-26(2)38(49-43(56)57-7)42(55)52-18-8-9-36(52)39-46-24-35(48-39)30-12-10-29(11-13-30)33-16-15-32(21-27(33)3)47-40(53)31-14-17-37(45-23-31)51-20-19-50(25-28(51)4)41(54)34-22-44(34,5)6/h10-17,21,23-24,26,28,34,36,38H,8-9,18-20,22,25H2,1-7H3,(H,46,48)(H,47,53)(H,49,56)/t28-,34-,36+,38+/m1/s1
• InChIKey: XVXOPOBUZKXVBT-XQRVBNMBSA-N
• XLogP: 6.83
• TPSA: 152.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.97
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-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-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 69163996) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-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-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-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-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-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(NC(=O)c4ccc(N5CCN(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3C)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XVXOPOBUZKXVBT-XQRVBNMBSA-N. The full InChI is InChI=1S/C44H54N8O5/c1-26(2)38(49-43(56)57-7)42(55)52-18-8-9-36(52)39-46-24-35(48-39)30-12-10-29(11-13-30)33-16-15-32(21-27(33)3)47-40(53)31-14-17-37(45-23-31)51-20-19-50(25-28(51)4)41(54)34-22-44(34,5)6/h10-17,21,23-24,26,28,34,36,38H,8-9,18-20,22,25H2,1-7H3,(H,46,48)(H,47,53)(H,49,56)/t28-,34-,36+,38+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 774.97 g/mol, XLogP of 6.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[(2R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2-methylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69163996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).