[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid

C45H53N8O11P — CID 87286384

About [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid

[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87286384) has the molecular formula C45H53N8O11P and a molecular weight of 912.94 g/mol. Its IUPAC name is [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 87286384
• Molecular Formula: C45H53N8O11P
• Molecular Weight: 912.94 g/mol
• Exact Mass: 912.36
• IUPAC Name: [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@@H](Cc1ccc(OP(=O)(O)OC)cc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]([C@@H](C)OC)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C45H53N8O11P/c1-27(61-3)39(51(2)45(57)58)43(55)53-23-7-9-38(53)41-47-26-36(49-41)32-18-14-30(15-19-32)29-12-16-31(17-13-29)35-25-46-40(48-35)37-8-6-22-52(37)42(54)34(50-44(56)62-4)24-28-10-20-33(21-11-28)64-65(59,60)63-5/h10-21,25-27,34,37-39H,6-9,22-24H2,1-5H3,(H,46,48)(H,47,49)(H,50,56)(H,57,58)(H,59,60)/t27-,34+,37+,38+,39+/m1/s1
• InChIKey: SVZKJNFEDIGHJZ-XSBAVLDRSA-N
• XLogP: 6.57
• TPSA: 241.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.94
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid (CID 87286384) is [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@@H](Cc1ccc(OP(=O)(O)OC)cc1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]([C@@H](C)OC)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is SVZKJNFEDIGHJZ-XSBAVLDRSA-N. The full InChI is InChI=1S/C45H53N8O11P/c1-27(61-3)39(51(2)45(57)58)43(55)53-23-7-9-38(53)41-47-26-36(49-41)32-18-14-30(15-19-32)29-12-16-31(17-13-29)35-25-46-40(48-35)37-8-6-22-52(37)42(54)34(50-44(56)62-4)24-28-10-20-33(21-11-28)64-65(59,60)63-5/h10-21,25-27,34,37-39H,6-9,22-24H2,1-5H3,(H,46,48)(H,47,49)(H,50,56)(H,57,58)(H,59,60)/t27-,34+,37+,38+,39+/m1/s1.

What are the key properties of [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 912.94 g/mol, XLogP of 6.57, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-[4-[hydroxy(methoxy)phosphoryl]oxyphenyl]-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87286384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).