methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate

C40H50N8O10 — CID 90469260

About methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 90469260) has the molecular formula C40H50N8O10 and a molecular weight of 802.89 g/mol. Its IUPAC name is methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 90469260
• Molecular Formula: C40H50N8O10
• Molecular Weight: 802.89 g/mol
• Exact Mass: 802.36
• IUPAC Name: methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)NN(C(=O)[C@H]1OC(C)(C)O[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5OC(C)(C)O[C@@H]5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H50N8O10/c1-21(2)47(45-37(51)53-9)35(49)31-29(55-39(5,6)57-31)33-41-19-27(43-33)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28-20-42-34(44-28)30-32(58-40(7,8)56-30)36(50)48(22(3)4)46-38(52)54-10/h11-22,29-32H,1-10H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,31-,32-/m0/s1
• InChIKey: XIUXQNAIOPZXEV-YDPTYEFTSA-N
• XLogP: 5.53
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.89
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate (CID 90469260) is methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate is COC(=O)NN(C(=O)[C@H]1OC(C)(C)O[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5OC(C)(C)O[C@@H]5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate?

The InChIKey is XIUXQNAIOPZXEV-YDPTYEFTSA-N. The full InChI is InChI=1S/C40H50N8O10/c1-21(2)47(45-37(51)53-9)35(49)31-29(55-39(5,6)57-31)33-41-19-27(43-33)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28-20-42-34(44-28)30-32(58-40(7,8)56-30)36(50)48(22(3)4)46-38(52)54-10/h11-22,29-32H,1-10H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t29-,30-,31-,32-/m0/s1.

What are the key properties of methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 802.89 g/mol, XLogP of 5.53, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(4S,5R)-5-[5-[4-[4-[2-[(4R,5S)-5-[(methoxycarbonylamino)-propan-2-ylcarbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 90469260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).