(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide

C31H42N6O7 — CID 102333216

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide (PubChem CID 102333216) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide
• PubChem CID: 102333216
• Molecular Formula: C31H42N6O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide
• SMILES: CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
• InChI: InChI=1S/C31H42N6O7/c1-19(2)14-24(29(42)32-4)37-31(44)26(15-21-8-6-5-7-9-21)36-28(41)18-33-27(40)17-34-30(43)25(35-20(3)38)16-22-10-12-23(39)13-11-22/h5-13,19,24-26,39H,14-18H2,1-4H3,(H,32,42)(H,33,40)(H,34,43)(H,35,38)(H,36,41)(H,37,44)/t24-,25-,26-/m0/s1
• InChIKey: SZVMAJGQKPWFFL-GSDHBNRESA-N
• XLogP: -0.32
• TPSA: 194.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide (CID 102333216) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide is CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide?

The InChIKey is SZVMAJGQKPWFFL-GSDHBNRESA-N. The full InChI is InChI=1S/C31H42N6O7/c1-19(2)14-24(29(42)32-4)37-31(44)26(15-21-8-6-5-7-9-21)36-28(41)18-33-27(40)17-34-30(43)25(35-20(3)38)16-22-10-12-23(39)13-11-22/h5-13,19,24-26,39H,14-18H2,1-4H3,(H,32,42)(H,33,40)(H,34,43)(H,35,38)(H,36,41)(H,37,44)/t24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide?

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide has a molecular weight of 610.71 g/mol, XLogP of -0.32, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 102333216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).