methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C46H59ClN8O8 — CID 147949608

About methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 147949608) has the molecular formula C46H59ClN8O8 and a molecular weight of 887.48 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 147949608
• Molecular Formula: C46H59ClN8O8
• Molecular Weight: 887.48 g/mol
• Exact Mass: 886.41
• IUPAC Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C46H59ClN8O8/c1-26-21-35(54(24-26)43(56)38(51-45(58)60-3)32-13-17-62-18-14-32)41-48-23-34(49-41)30-9-5-28(6-10-30)29-7-11-31(12-8-29)37-40(47)53-42(50-37)36-22-27(2)25-55(36)44(57)39(52-46(59)61-4)33-15-19-63-20-16-33/h5-12,23,26-27,32-33,35-36,38-39,46,52,59H,13-22,24-25H2,1-4H3,(H,48,49)(H,50,53)(H,51,58)/t26-,27-,35-,36-,38-,39-,46?/m0/s1
• InChIKey: INIZFERFVGZNNX-LPDGTMKESA-N
• XLogP: 6.06
• TPSA: 196.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.48
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 147949608) is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is INIZFERFVGZNNX-LPDGTMKESA-N. The full InChI is InChI=1S/C46H59ClN8O8/c1-26-21-35(54(24-26)43(56)38(51-45(58)60-3)32-13-17-62-18-14-32)41-48-23-34(49-41)30-9-5-28(6-10-30)29-7-11-31(12-8-29)37-40(47)53-42(50-37)36-22-27(2)25-55(36)44(57)39(52-46(59)61-4)33-15-19-63-20-16-33/h5-12,23,26-27,32-33,35-36,38-39,46,52,59H,13-22,24-25H2,1-4H3,(H,48,49)(H,50,53)(H,51,58)/t26-,27-,35-,36-,38-,39-,46?/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 887.48 g/mol, XLogP of 6.06, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 147949608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).