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

C34H57N6O13P — CID 158717558

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

[(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate (PubChem CID 158717558) has the molecular formula C34H57N6O13P and a molecular weight of 788.83 g/mol. Its IUPAC name is [(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate
• PubChem CID: 158717558
• Molecular Formula: C34H57N6O13P
• Molecular Weight: 788.83 g/mol
• Exact Mass: 788.37
• IUPAC Name: [(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate
• SMILES: CCn1cncc1C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOC)C(=O)N[C@@H](CO)C(=O)CC(C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C34H57N6O13P/c1-6-39-20-36-18-24(39)15-23(33(46)38-27(19-41)30(43)17-25(32(35)45)22(4)53-54(48,49)50)16-29(42)26(14-21(2)3)37-34(47)28-8-7-10-40(28)31(44)9-11-52-13-12-51-5/h18,20-23,25-28,41H,6-17,19H2,1-5H3,(H2,35,45)(H,37,47)(H,38,46)(H2,48,49,50)/t22-,23-,25?,26+,27+,28+/m1/s1
• InChIKey: MZDHGPSNWMCJCD-RBHNGVLHSA-N
• XLogP: -0.37
• TPSA: 279.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.83
LogP ≤ 5	-0.37
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-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate (CID 158717558) is [(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate.

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

The canonical SMILES for [(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate is CCn1cncc1C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOC)C(=O)N[C@@H](CO)C(=O)CC(C(N)=O)[C@@H](C)OP(=O)(O)O.

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

The InChIKey is MZDHGPSNWMCJCD-RBHNGVLHSA-N. The full InChI is InChI=1S/C34H57N6O13P/c1-6-39-20-36-18-24(39)15-23(33(46)38-27(19-41)30(43)17-25(32(35)45)22(4)53-54(48,49)50)16-29(42)26(14-21(2)3)37-34(47)28-8-7-10-40(28)31(44)9-11-52-13-12-51-5/h18,20-23,25-28,41H,6-17,19H2,1-5H3,(H2,35,45)(H,37,47)(H,38,46)(H2,48,49,50)/t22-,23-,25?,26+,27+,28+/m1/s1.

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

[(2R,3S,6S)-3-carbamoyl-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate has a molecular weight of 788.83 g/mol, XLogP of -0.37, 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-6-[[(2R,5S)-2-[(3-ethylimidazol-4-yl)methyl]-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxooctanoyl]amino]-7-hydroxy-5-oxoheptan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 158717558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).