methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate

C40H56N8O22 — CID 91050434

About methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate

methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate (PubChem CID 91050434) has the molecular formula C40H56N8O22 and a molecular weight of 1000.92 g/mol. Its IUPAC name is methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate
• PubChem CID: 91050434
• Molecular Formula: C40H56N8O22
• Molecular Weight: 1000.92 g/mol
• Exact Mass: 1000.35
• IUPAC Name: methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate
• SMILES: COC(=O)NC(O)(C(=O)N1CCCC1c1ncc(-c2ccc(C3CCC(c4cnc(C5CCCN5C(=O)C(O)(NC(=O)OC)C(O)(C(O)(O)O)C(O)(O)O)[nH]4)CC3)cc2)[nH]1)C(O)(C(O)(O)O)C(O)(O)O
• InChI: InChI=1S/C40H56N8O22/c1-69-31(51)45-33(53,35(55,37(57,58)59)38(60,61)62)29(49)47-15-3-5-25(47)27-41-17-23(43-27)21-11-7-19(8-12-21)20-9-13-22(14-10-20)24-18-42-28(44-24)26-6-4-16-48(26)30(50)34(54,46-32(52)70-2)36(56,39(63,64)65)40(66,67)68/h7-8,11-12,17-18,20,22,25-26,53-68H,3-6,9-10,13-16H2,1-2H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)
• InChIKey: MHVWYWKELDGNAS-UHFFFAOYSA-N
• XLogP: -6.36
• TPSA: 498.32 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.92
LogP ≤ 5	-6.36
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

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-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate?

The IUPAC name of methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate (CID 91050434) is methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate?

The canonical SMILES for methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate is COC(=O)NC(O)(C(=O)N1CCCC1c1ncc(-c2ccc(C3CCC(c4cnc(C5CCCN5C(=O)C(O)(NC(=O)OC)C(O)(C(O)(O)O)C(O)(O)O)[nH]4)CC3)cc2)[nH]1)C(O)(C(O)(O)O)C(O)(O)O.

What is the InChIKey of methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate?

The InChIKey is MHVWYWKELDGNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N8O22/c1-69-31(51)45-33(53,35(55,37(57,58)59)38(60,61)62)29(49)47-15-3-5-25(47)27-41-17-23(43-27)21-11-7-19(8-12-21)20-9-13-22(14-10-20)24-18-42-28(44-24)26-6-4-16-48(26)30(50)34(54,46-32(52)70-2)36(56,39(63,64)65)40(66,67)68/h7-8,11-12,17-18,20,22,25-26,53-68H,3-6,9-10,13-16H2,1-2H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52).

What are the key properties of methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate?

methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate has a molecular weight of 1000.92 g/mol, XLogP of -6.36, 15 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2,3,4,4,4-pentahydroxy-1-oxo-1-[2-[5-[4-[4-[2-[1-[2,3,4,4,4-pentahydroxy-2-(methoxycarbonylamino)-3-(trihydroxymethyl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(trihydroxymethyl)butan-2-yl]carbamate is sourced from PubChem (CID 91050434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).