[(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate

C42H63N6O15P — CID 162234629

About [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate

[(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate (PubChem CID 162234629) has the molecular formula C42H63N6O15P and a molecular weight of 922.97 g/mol. Its IUPAC name is [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate
• PubChem CID: 162234629
• Molecular Formula: C42H63N6O15P
• Molecular Weight: 922.97 g/mol
• Exact Mass: 922.41
• IUPAC Name: [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate
• SMILES: COCCOCCC(=O)N1C[C@H](ONC(=O)CCc2ccccc2)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(C)=O)C(C)OP(=O)(O)O
• InChI: InChI=1S/C42H63N6O15P/c1-26(2)17-34(37(51)19-30(18-31-22-43-25-44-31)41(55)46-35(24-49)38(52)21-33(27(3)50)28(4)63-64(57,58)59)45-42(56)36-20-32(23-48(36)40(54)13-14-61-16-15-60-5)62-47-39(53)12-11-29-9-7-6-8-10-29/h6-10,22,25-26,28,30,32-36,49H,11-21,23-24H2,1-5H3,(H,43,44)(H,45,56)(H,46,55)(H,47,53)(H2,57,58,59)/t28?,30-,32-,33-,34+,35+,36+/m1/s1
• InChIKey: HBVPNCVCIUZQMN-UOXKQWBKSA-N
• XLogP: 0.90
• TPSA: 302.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.97
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The IUPAC name of [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate (CID 162234629) is [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate is COCCOCCC(=O)N1C[C@H](ONC(=O)CCc2ccccc2)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(C)=O)C(C)OP(=O)(O)O.

What is the InChIKey of [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The InChIKey is HBVPNCVCIUZQMN-UOXKQWBKSA-N. The full InChI is InChI=1S/C42H63N6O15P/c1-26(2)17-34(37(51)19-30(18-31-22-43-25-44-31)41(55)46-35(24-49)38(52)21-33(27(3)50)28(4)63-64(57,58)59)45-42(56)36-20-32(23-48(36)40(54)13-14-61-16-15-60-5)62-47-39(53)12-11-29-9-7-6-8-10-29/h6-10,22,25-26,28,30,32-36,49H,11-21,23-24H2,1-5H3,(H,43,44)(H,45,56)(H,46,55)(H,47,53)(H2,57,58,59)/t28?,30-,32-,33-,34+,35+,36+/m1/s1.

What are the key properties of [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

[(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate has a molecular weight of 922.97 g/mol, XLogP of 0.90, 30 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(3-phenylpropanoylamino)oxypyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 162234629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).