methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate

C50H62N8O8 — CID 135354353

About methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate

methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate (PubChem CID 135354353) has the molecular formula C50H62N8O8 and a molecular weight of 903.09 g/mol. Its IUPAC name is methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate
• PubChem CID: 135354353
• Molecular Formula: C50H62N8O8
• Molecular Weight: 903.09 g/mol
• Exact Mass: 902.47
• IUPAC Name: methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)C(NC(=O)OC)C5CCOC6(CC6)C5)[nH]4)cc3)cc2)[nH]1)C1CCOC2(CC2)C1
• InChI: InChI=1S/C50H62N8O8/c1-29-5-15-39(57(29)45(59)41(55-47(61)63-3)35-17-23-65-49(25-35)19-20-49)43-51-27-37(53-43)33-11-7-31(8-12-33)32-9-13-34(14-10-32)38-28-52-44(54-38)40-16-6-30(2)58(40)46(60)42(56-48(62)64-4)36-18-24-66-50(26-36)21-22-50/h7-14,27-30,35-36,39-42H,5-6,15-26H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t29-,30-,35?,36?,39-,40-,41?,42?/m0/s1
• InChIKey: HDQWQQUYIGLOEW-IOZDTFDFSA-N
• XLogP: 7.61
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.09
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate (CID 135354353) is methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](C)N5C(=O)C(NC(=O)OC)C5CCOC6(CC6)C5)[nH]4)cc3)cc2)[nH]1)C1CCOC2(CC2)C1.

What is the InChIKey of methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate?

The InChIKey is HDQWQQUYIGLOEW-IOZDTFDFSA-N. The full InChI is InChI=1S/C50H62N8O8/c1-29-5-15-39(57(29)45(59)41(55-47(61)63-3)35-17-23-65-49(25-35)19-20-49)43-51-27-37(53-43)33-11-7-31(8-12-33)32-9-13-34(14-10-32)38-28-52-44(54-38)40-16-6-30(2)58(40)46(60)42(56-48(62)64-4)36-18-24-66-50(26-36)21-22-50/h7-14,27-30,35-36,39-42H,5-6,15-26H2,1-4H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t29-,30-,35?,36?,39-,40-,41?,42?/m0/s1.

What are the key properties of methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate?

methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate has a molecular weight of 903.09 g/mol, XLogP of 7.61, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-2-(4-oxaspiro[2.5]octan-7-yl)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(4-oxaspiro[2.5]octan-7-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 135354353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).