(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C30H37F3N6O7 — CID 15747211

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 15747211) has the molecular formula C30H37F3N6O7 and a molecular weight of 650.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 15747211
• Molecular Formula: C30H37F3N6O7
• Molecular Weight: 650.66 g/mol
• Exact Mass: 650.27
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(F)(F)F)C(N)=O
• InChI: InChI=1S/C30H37F3N6O7/c1-17(2)12-21(26(34)43)38-28(45)23(13-18-6-4-3-5-7-18)37-25(42)16-35-24(41)15-36-27(44)22(39-29(46)30(31,32)33)14-19-8-10-20(40)11-9-19/h3-11,17,21-23,40H,12-16H2,1-2H3,(H2,34,43)(H,35,41)(H,36,44)(H,37,42)(H,38,45)(H,39,46)/t21-,22-,23-/m0/s1
• InChIKey: MKDKBBJXNRWPJI-VABKMULXSA-N
• XLogP: -0.04
• TPSA: 208.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.66
LogP ≤ 5	-0.04
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)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 15747211) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

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

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

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

The InChIKey is MKDKBBJXNRWPJI-VABKMULXSA-N. The full InChI is InChI=1S/C30H37F3N6O7/c1-17(2)12-21(26(34)43)38-28(45)23(13-18-6-4-3-5-7-18)37-25(42)16-35-24(41)15-36-27(44)22(39-29(46)30(31,32)33)14-19-8-10-20(40)11-9-19/h3-11,17,21-23,40H,12-16H2,1-2H3,(H2,34,43)(H,35,41)(H,36,44)(H,37,42)(H,38,45)(H,39,46)/t21-,22-,23-/m0/s1.

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

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 650.66 g/mol, XLogP of -0.04, 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)-3-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 15747211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).