[(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate

C47H51N9O9 — CID 176953020

About [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate

[(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate (PubChem CID 176953020) has the molecular formula C47H51N9O9 and a molecular weight of 885.98 g/mol. Its IUPAC name is [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate
• PubChem CID: 176953020
• Molecular Formula: C47H51N9O9
• Molecular Weight: 885.98 g/mol
• Exact Mass: 885.38
• IUPAC Name: [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate
• SMILES: O=C(NCc1cccc(-n2ccnc2COc2ccc(C[C@H]3NC[C@H](O)[C@H]3OC(=O)NCc3ccnc(N4CC(O)C4)c3)cc2)c1)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccc(-c2cnco2)cc1
• InChI: InChI=1S/C47H51N9O9/c57-35-25-55(26-35)42-19-32(12-13-49-42)21-54-47(61)65-45-38(52-23-40(45)59)18-30-6-10-36(11-7-30)62-27-43-50-14-15-56(43)34-3-1-2-31(16-34)20-53-46(60)64-44-37(51-22-39(44)58)17-29-4-8-33(9-5-29)41-24-48-28-63-41/h1-16,19,24,28,35,37-40,44-45,51-52,57-59H,17-18,20-23,25-27H2,(H,53,60)(H,54,61)/t37-,38-,39+,40+,44+,45+/m1/s1
• InChIKey: HGBDJDVSLWAICI-SMJMXELTSA-N
• XLogP: 3.02
• TPSA: 230.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.98
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate?

The IUPAC name of [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate (CID 176953020) is [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate.

What is the SMILES notation for [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate?

The canonical SMILES for [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate is O=C(NCc1cccc(-n2ccnc2COc2ccc(C[C@H]3NC[C@H](O)[C@H]3OC(=O)NCc3ccnc(N4CC(O)C4)c3)cc2)c1)O[C@@H]1[C@@H](O)CN[C@@H]1Cc1ccc(-c2cnco2)cc1.

What is the InChIKey of [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate?

The InChIKey is HGBDJDVSLWAICI-SMJMXELTSA-N. The full InChI is InChI=1S/C47H51N9O9/c57-35-25-55(26-35)42-19-32(12-13-49-42)21-54-47(61)65-45-38(52-23-40(45)59)18-30-6-10-36(11-7-30)62-27-43-50-14-15-56(43)34-3-1-2-31(16-34)20-53-46(60)64-44-37(51-22-39(44)58)17-29-4-8-33(9-5-29)41-24-48-28-63-41/h1-16,19,24,28,35,37-40,44-45,51-52,57-59H,17-18,20-23,25-27H2,(H,53,60)(H,54,61)/t37-,38-,39+,40+,44+,45+/m1/s1.

What are the key properties of [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate?

[(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate has a molecular weight of 885.98 g/mol, XLogP of 3.02, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 176953020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).