(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C43H55N5O10 — CID 10101868

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 10101868) has the molecular formula C43H55N5O10 and a molecular weight of 801.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10101868
• Molecular Formula: C43H55N5O10
• Molecular Weight: 801.94 g/mol
• Exact Mass: 801.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C43H55N5O10/c1-25(2)17-34(42(56)57)48-41(55)33(20-29-11-9-8-10-12-29)47-38(53)24-44-37(52)23-45-40(54)32(21-30-13-15-31(50)16-14-30)46-36(51)22-43(6,7)39-27(4)18-26(3)19-35(39)58-28(5)49/h8-16,18-19,25,32-34,50H,17,20-24H2,1-7H3,(H,44,52)(H,45,54)(H,46,51)(H,47,53)(H,48,55)(H,56,57)/t32-,33-,34-/m0/s1
• InChIKey: JDUHSLRBDDHMLN-AFEGWXKPSA-N
• XLogP: 2.90
• TPSA: 229.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.94
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 10101868) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is JDUHSLRBDDHMLN-AFEGWXKPSA-N. The full InChI is InChI=1S/C43H55N5O10/c1-25(2)17-34(42(56)57)48-41(55)33(20-29-11-9-8-10-12-29)47-38(53)24-44-37(52)23-45-40(54)32(21-30-13-15-31(50)16-14-30)46-36(51)22-43(6,7)39-27(4)18-26(3)19-35(39)58-28(5)49/h8-16,18-19,25,32-34,50H,17,20-24H2,1-7H3,(H,44,52)(H,45,54)(H,46,51)(H,47,53)(H,48,55)(H,56,57)/t32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 801.94 g/mol, XLogP of 2.90, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10101868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).