(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide

C27H39N4O9P — CID 88565221

About (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide (PubChem CID 88565221) has the molecular formula C27H39N4O9P and a molecular weight of 594.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide
• PubChem CID: 88565221
• Molecular Formula: C27H39N4O9P
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.25
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide
• SMILES: CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COCOP=O)C(=O)NCC(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C27H39N4O9P/c1-17(2)12-21(30-25(35)20(29-18(3)32)11-10-19-8-6-5-7-9-19)26(36)31-22(14-38-16-40-41-37)24(34)28-13-23(33)27(4)15-39-27/h5-9,17,20-22H,10-16H2,1-4H3,(H,28,34)(H,29,32)(H,30,35)(H,31,36)/t20-,21-,22-,27+/m0/s1
• InChIKey: YOOMCKRPIVKLLB-GHIUXRNCSA-N
• XLogP: 0.81
• TPSA: 181.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide (CID 88565221) is (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide is CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COCOP=O)C(=O)NCC(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide?

The InChIKey is YOOMCKRPIVKLLB-GHIUXRNCSA-N. The full InChI is InChI=1S/C27H39N4O9P/c1-17(2)12-21(30-25(35)20(29-18(3)32)11-10-19-8-6-5-7-9-19)26(36)31-22(14-38-16-40-41-37)24(34)28-13-23(33)27(4)15-39-27/h5-9,17,20-22H,10-16H2,1-4H3,(H,28,34)(H,29,32)(H,30,35)(H,31,36)/t20-,21-,22-,27+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide?

(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide has a molecular weight of 594.60 g/mol, XLogP of 0.81, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-(phosphorosooxymethoxy)propan-2-yl]pentanamide is sourced from PubChem (CID 88565221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).