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

C48H61N7O9 — CID 158098947

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

methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 158098947) has the molecular formula C48H61N7O9 and a molecular weight of 880.06 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 158098947
• Molecular Formula: C48H61N7O9
• Molecular Weight: 880.06 g/mol
• Exact Mass: 879.45
• IUPAC Name: methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC[C@H]1C[C@@H](C2=NC=C(c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)cc3)C2)N(C(=O)[C@@H](NC(=O)OC)C2CCOCC2)C1
• InChI: InChI=1S/C48H61N7O9/c1-29-5-14-40(55(29)46(57)43(53-48(59)62-4)36-17-21-64-22-18-36)44-50-26-39(51-44)34-12-10-32(11-13-34)31-6-8-33(9-7-31)37-24-38(49-25-37)41-23-30(28-60-2)27-54(41)45(56)42(52-47(58)61-3)35-15-19-63-20-16-35/h6-13,25-26,29-30,35-36,40-43H,5,14-24,27-28H2,1-4H3,(H,50,51)(H,52,58)(H,53,59)/t29-,30-,40-,41-,42-,43-/m0/s1
• InChIKey: FPACZWLBPQRZJJ-NIKLNJKESA-N
• XLogP: 6.15
• TPSA: 186.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.06
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 158098947) is methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC[C@H]1C[C@@H](C2=NC=C(c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)cc3)C2)N(C(=O)[C@@H](NC(=O)OC)C2CCOCC2)C1.

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

The InChIKey is FPACZWLBPQRZJJ-NIKLNJKESA-N. The full InChI is InChI=1S/C48H61N7O9/c1-29-5-14-40(55(29)46(57)43(53-48(59)62-4)36-17-21-64-22-18-36)44-50-26-39(51-44)34-12-10-32(11-13-34)31-6-8-33(9-7-31)37-24-38(49-25-37)41-23-30(28-60-2)27-54(41)45(56)42(52-47(58)61-3)35-15-19-63-20-16-35/h6-13,25-26,29-30,35-36,40-43H,5,14-24,27-28H2,1-4H3,(H,50,51)(H,52,58)(H,53,59)/t29-,30-,40-,41-,42-,43-/m0/s1.

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

methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 880.06 g/mol, XLogP of 6.15, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 158098947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).