methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C47H58ClN7O8 — CID 58519337

About methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58519337) has the molecular formula C47H58ClN7O8 and a molecular weight of 884.47 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 58519337
• Molecular Formula: C47H58ClN7O8
• Molecular Weight: 884.47 g/mol
• Exact Mass: 883.40
• IUPAC Name: methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)C1)C1CCOCC1
• InChI: InChI=1S/C47H58ClN7O8/c1-27-5-15-37(54(27)44(56)40(51-46(58)60-3)33-17-21-62-22-18-33)36-25-35(26-49-36)31-9-7-29(8-10-31)30-11-13-32(14-12-30)39-42(48)53-43(50-39)38-16-6-28(2)55(38)45(57)41(52-47(59)61-4)34-19-23-63-24-20-34/h7-14,26-28,33-34,37-38,40-41H,5-6,15-25H2,1-4H3,(H,50,53)(H,51,58)(H,52,59)/t27-,28-,37-,38-,40-,41-/m0/s1
• InChIKey: WZIMCSQDEHLHTJ-IPOKERSCSA-N
• XLogP: 7.32
• TPSA: 176.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.47
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58519337) is methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4nc([C@@H]5CC[C@H](C)N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]c4Cl)cc3)cc2)C1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is WZIMCSQDEHLHTJ-IPOKERSCSA-N. The full InChI is InChI=1S/C47H58ClN7O8/c1-27-5-15-37(54(27)44(56)40(51-46(58)60-3)33-17-21-62-22-18-33)36-25-35(26-49-36)31-9-7-29(8-10-31)30-11-13-32(14-12-30)39-42(48)53-43(50-39)38-16-6-28(2)55(38)45(57)41(52-47(59)61-4)34-19-23-63-24-20-34/h7-14,26-28,33-34,37-38,40-41H,5-6,15-25H2,1-4H3,(H,50,53)(H,51,58)(H,52,59)/t27-,28-,37-,38-,40-,41-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 884.47 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,5S)-2-[4-[4-[4-[5-chloro-2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58519337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).