butyl [(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] hydrogen phosphate

C36H61N6O13P — CID 159046026

About butyl [(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] hydrogen phosphate

butyl [(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] hydrogen phosphate (PubChem CID 159046026) has the molecular formula C36H61N6O13P and a molecular weight of 816.89 g/mol. Its IUPAC name is butyl [(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] hydrogen phosphate.

Molecular Properties

• Compound Name: butyl [(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] hydrogen phosphate
• PubChem CID: 159046026
• Molecular Formula: C36H61N6O13P
• Molecular Weight: 816.89 g/mol
• Exact Mass: 816.40
• IUPAC Name: butyl [(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] hydrogen phosphate
• SMILES: CCCCOP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOC)Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C36H61N6O13P/c1-6-7-12-54-56(50,51)55-24(4)27(34(37)47)19-32(45)29(21-43)41-35(48)25(17-26-20-38-22-39-26)18-31(44)28(16-23(2)3)40-36(49)30-9-8-11-42(30)33(46)10-13-53-15-14-52-5/h20,22-25,27-30,43H,6-19,21H2,1-5H3,(H2,37,47)(H,38,39)(H,40,49)(H,41,48)(H,50,51)/t24-,25-,27+,28+,29+,30+/m1/s1
• InChIKey: NNPHFYYRUZLPFE-PWTGZNPTSA-N
• XLogP: 0.96
• TPSA: 278.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.89
LogP ≤ 5	0.96
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 butyl [(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] hydrogen phosphate?

The IUPAC name of butyl [(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] hydrogen phosphate (CID 159046026) is butyl [(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] hydrogen phosphate.

What is the SMILES notation for butyl [(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] hydrogen phosphate?

The canonical SMILES for butyl [(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] hydrogen phosphate is CCCCOP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOC)Cc1cnc[nH]1)C(N)=O.

What is the InChIKey of butyl [(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] hydrogen phosphate?

The InChIKey is NNPHFYYRUZLPFE-PWTGZNPTSA-N. The full InChI is InChI=1S/C36H61N6O13P/c1-6-7-12-54-56(50,51)55-24(4)27(34(37)47)19-32(45)29(21-43)41-35(48)25(17-26-20-38-22-39-26)18-31(44)28(16-23(2)3)40-36(49)30-9-8-11-42(30)33(46)10-13-53-15-14-52-5/h20,22-25,27-30,43H,6-19,21H2,1-5H3,(H2,37,47)(H,38,39)(H,40,49)(H,41,48)(H,50,51)/t24-,25-,27+,28+,29+,30+/m1/s1.

What are the key properties of butyl [(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] hydrogen phosphate?

butyl [(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] hydrogen phosphate has a molecular weight of 816.89 g/mol, XLogP of 0.96, 29 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butyl [(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] hydrogen phosphate is sourced from PubChem (CID 159046026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).