methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H46N8O5 — CID 67496487

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67496487) has the molecular formula C40H46N8O5 and a molecular weight of 718.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67496487
• Molecular Formula: C40H46N8O5
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]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)C6CC6)CC5)nc4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H46N8O5/c1-25(2)35(45-40(52)53-3)39(51)48-18-4-5-33(48)36-42-24-32(44-36)28-8-6-26(7-9-28)27-12-15-31(16-13-27)43-37(49)30-14-17-34(41-23-30)46-19-21-47(22-20-46)38(50)29-10-11-29/h6-9,12-17,23-25,29,33,35H,4-5,10-11,18-22H2,1-3H3,(H,42,44)(H,43,49)(H,45,52)/t33-,35-/m0/s1
• InChIKey: KMTGLFYUYGTEPV-LRHLLKFHSA-N
• XLogP: 5.49
• TPSA: 152.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	5.49
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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67496487) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]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)C6CC6)CC5)nc4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is KMTGLFYUYGTEPV-LRHLLKFHSA-N. The full InChI is InChI=1S/C40H46N8O5/c1-25(2)35(45-40(52)53-3)39(51)48-18-4-5-33(48)36-42-24-32(44-36)28-8-6-26(7-9-28)27-12-15-31(16-13-27)43-37(49)30-14-17-34(41-23-30)46-19-21-47(22-20-46)38(50)29-10-11-29/h6-9,12-17,23-25,29,33,35H,4-5,10-11,18-22H2,1-3H3,(H,42,44)(H,43,49)(H,45,52)/t33-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 718.86 g/mol, XLogP of 5.49, 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-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67496487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).