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

C33H55N6O13P — CID 160854065

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

[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate (PubChem CID 160854065) has the molecular formula C33H55N6O13P and a molecular weight of 774.81 g/mol. Its IUPAC name is [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate
• PubChem CID: 160854065
• Molecular Formula: C33H55N6O13P
• Molecular Weight: 774.81 g/mol
• Exact Mass: 774.36
• IUPAC Name: [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate
• SMILES: COCCOCCC(=O)N1CCC[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)CC(C(N)=O)[C@@H](C)OP(=O)(O)OC
• InChI: InChI=1S/C33H55N6O13P/c1-20(2)13-25(37-33(46)27-7-6-9-39(27)30(43)8-10-51-12-11-49-4)28(41)15-22(14-23-17-35-19-36-23)32(45)38-26(18-40)29(42)16-24(31(34)44)21(3)52-53(47,48)50-5/h17,19-22,24-27,40H,6-16,18H2,1-5H3,(H2,34,44)(H,35,36)(H,37,46)(H,38,45)(H,47,48)/t21-,22-,24?,25+,26+,27+/m1/s1
• InChIKey: SJQFTYRROGMISS-HUWXZTQXSA-N
• XLogP: -0.21
• TPSA: 278.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.81
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate (CID 160854065) is [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate is COCCOCCC(=O)N1CCC[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)CC(C(N)=O)[C@@H](C)OP(=O)(O)OC.

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

The InChIKey is SJQFTYRROGMISS-HUWXZTQXSA-N. The full InChI is InChI=1S/C33H55N6O13P/c1-20(2)13-25(37-33(46)27-7-6-9-39(27)30(43)8-10-51-12-11-49-4)28(41)15-22(14-23-17-35-19-36-23)32(45)38-26(18-40)29(42)16-24(31(34)44)21(3)52-53(47,48)50-5/h17,19-22,24-27,40H,6-16,18H2,1-5H3,(H2,34,44)(H,35,36)(H,37,46)(H,38,45)(H,47,48)/t21-,22-,24?,25+,26+,27+/m1/s1.

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

[(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate has a molecular weight of 774.81 g/mol, XLogP of -0.21, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3-carbamoyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] methyl hydrogen phosphate is sourced from PubChem (CID 160854065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).