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

C42H65N6O10P — CID 160705362

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

[(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate (PubChem CID 160705362) has the molecular formula C42H65N6O10P and a molecular weight of 844.99 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate
• PubChem CID: 160705362
• Molecular Formula: C42H65N6O10P
• Molecular Weight: 844.99 g/mol
• Exact Mass: 844.45
• IUPAC Name: [(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate
• SMILES: CCCCCCCC(OP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(C)=O)Cc1cnc[nH]1)C(N)=O)c1ccccc1
• InChI: InChI=1S/C42H65N6O10P/c1-7-8-9-10-14-19-39(31-16-12-11-13-17-31)58-59(55,56)57-29(5)34(40(43)52)24-37(50)28(4)46-41(53)32(22-33-25-44-26-45-33)23-38(51)35(21-27(2)3)47-42(54)36-18-15-20-48(36)30(6)49/h11-13,16-17,25-29,32,34-36,39H,7-10,14-15,18-24H2,1-6H3,(H2,43,52)(H,44,45)(H,46,53)(H,47,54)(H,55,56)/t28-,29+,32+,34-,35-,36?,39?/m0/s1
• InChIKey: AYEHNNBLPYKCTN-JIXRCNFESA-N
• XLogP: 5.26
• TPSA: 240.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.99
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
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-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate?

The IUPAC name of [(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate (CID 160705362) is [(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate is CCCCCCCC(OP(=O)(O)O[C@H](C)[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)C1CCCN1C(C)=O)Cc1cnc[nH]1)C(N)=O)c1ccccc1.

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

The InChIKey is AYEHNNBLPYKCTN-JIXRCNFESA-N. The full InChI is InChI=1S/C42H65N6O10P/c1-7-8-9-10-14-19-39(31-16-12-11-13-17-31)58-59(55,56)57-29(5)34(40(43)52)24-37(50)28(4)46-41(53)32(22-33-25-44-26-45-33)23-38(51)35(21-27(2)3)47-42(54)36-18-15-20-48(36)30(6)49/h11-13,16-17,25-29,32,34-36,39H,7-10,14-15,18-24H2,1-6H3,(H2,43,52)(H,44,45)(H,46,53)(H,47,54)(H,55,56)/t28-,29+,32+,34-,35-,36?,39?/m0/s1.

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

[(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate has a molecular weight of 844.99 g/mol, XLogP of 5.26, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-6-[[(2R,5S)-5-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-(1H-imidazol-5-ylmethyl)-7-methyl-4-oxooctanoyl]amino]-3-carbamoyl-5-oxoheptan-2-yl] 1-phenyloctyl hydrogen phosphate is sourced from PubChem (CID 160705362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).