methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C45H58N8O7 — CID 144965647

About methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 144965647) has the molecular formula C45H58N8O7 and a molecular weight of 823.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 144965647
• Molecular Formula: C45H58N8O7
• Molecular Weight: 823.01 g/mol
• Exact Mass: 822.44
• IUPAC Name: methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(C)(C)C=C(c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2)O3)[nH]1
• InChI: InChI=1S/C45H58N8O7/c1-25(2)37(50-43(56)58-7)41(54)52-19-9-11-33(52)39-46-23-31(48-39)27-13-15-28(16-14-27)36-22-45(5,6)30-21-29(17-18-35(30)60-36)32-24-47-40(49-32)34-12-10-20-53(34)42(55)38(26(3)4)51-44(57)59-8/h13-18,21-26,33-34,37-38,42,55H,9-12,19-20H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34-,37-,38-,42?/m0/s1
• InChIKey: KJQOUPNKEKNECZ-JQZOLRFWSA-N
• XLogP: 7.06
• TPSA: 187.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.01
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 144965647) is methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(C)(C)C=C(c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2)O3)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is KJQOUPNKEKNECZ-JQZOLRFWSA-N. The full InChI is InChI=1S/C45H58N8O7/c1-25(2)37(50-43(56)58-7)41(54)52-19-9-11-33(52)39-46-23-31(48-39)27-13-15-28(16-14-27)36-22-45(5,6)30-21-29(17-18-35(30)60-36)32-24-47-40(49-32)34-12-10-20-53(34)42(55)38(26(3)4)51-44(57)59-8/h13-18,21-26,33-34,37-38,42,55H,9-12,19-20H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34-,37-,38-,42?/m0/s1.

What are the key properties of methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 823.01 g/mol, XLogP of 7.06, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,4-dimethylchromen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 144965647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).