[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid

C39H59N6O11P — CID 158983766

About [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid

[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid (PubChem CID 158983766) has the molecular formula C39H59N6O11P and a molecular weight of 818.91 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid
• PubChem CID: 158983766
• Molecular Formula: C39H59N6O11P
• Molecular Weight: 818.91 g/mol
• Exact Mass: 818.40
• IUPAC Name: [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid
• SMILES: CC(=O)N1C[C@@H](OCCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)CP(=O)(O)O
• InChI: InChI=1S/C39H59N6O11P/c1-24(2)14-32(43-39(52)34-17-30(20-45(34)26(4)47)56-13-9-8-12-27-10-6-5-7-11-27)35(48)16-28(15-29-19-41-23-42-29)38(51)44-33(21-46)36(49)18-31(37(40)50)25(3)22-57(53,54)55/h5-7,10-11,19,23-25,28,30-34,46H,8-9,12-18,20-22H2,1-4H3,(H2,40,50)(H,41,42)(H,43,52)(H,44,51)(H2,53,54,55)/t25-,28+,30-,31-,32-,33-,34-/m0/s1
• InChIKey: DXHQQVBVRKTQDX-FZILYMOGSA-N
• XLogP: 1.44
• TPSA: 271.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.91
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid?

The IUPAC name of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid (CID 158983766) is [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid.

What is the SMILES notation for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid?

The canonical SMILES for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid is CC(=O)N1C[C@@H](OCCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)CP(=O)(O)O.

What is the InChIKey of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid?

The InChIKey is DXHQQVBVRKTQDX-FZILYMOGSA-N. The full InChI is InChI=1S/C39H59N6O11P/c1-24(2)14-32(43-39(52)34-17-30(20-45(34)26(4)47)56-13-9-8-12-27-10-6-5-7-11-27)35(48)16-28(15-29-19-41-23-42-29)38(51)44-33(21-46)36(49)18-31(37(40)50)25(3)22-57(53,54)55/h5-7,10-11,19,23-25,28,30-34,46H,8-9,12-18,20-22H2,1-4H3,(H2,40,50)(H,41,42)(H,43,52)(H,44,51)(H2,53,54,55)/t25-,28+,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid?

[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid has a molecular weight of 818.91 g/mol, XLogP of 1.44, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S,4S)-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-7-hydroxy-2-methyl-5-oxoheptyl]phosphonic acid is sourced from PubChem (CID 158983766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).