2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid

C34H57N5O9 — CID 175773347

About 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid

2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid (PubChem CID 175773347) has the molecular formula C34H57N5O9 and a molecular weight of 679.86 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid
• PubChem CID: 175773347
• Molecular Formula: C34H57N5O9
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.42
• IUPAC Name: 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C34H57N5O9/c1-20(47-33(6,7)8)26(30(44)36-18-25(40)41)39-29(43)24(17-22-15-13-12-14-16-22)37-31(45)27(21(2)48-34(9,10)11)38-28(42)23(35)19-46-32(3,4)5/h12-16,20-21,23-24,26-27H,17-19,35H2,1-11H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,41)/t20-,21-,23+,24+,26+,27+/m1/s1
• InChIKey: NVVVABOROGADSR-CEISHFALSA-N
• XLogP: 1.43
• TPSA: 207.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid (CID 175773347) is 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid?

The InChIKey is NVVVABOROGADSR-CEISHFALSA-N. The full InChI is InChI=1S/C34H57N5O9/c1-20(47-33(6,7)8)26(30(44)36-18-25(40)41)39-29(43)24(17-22-15-13-12-14-16-22)37-31(45)27(21(2)48-34(9,10)11)38-28(42)23(35)19-46-32(3,4)5/h12-16,20-21,23-24,26-27H,17-19,35H2,1-11H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,41)/t20-,21-,23+,24+,26+,27+/m1/s1.

What are the key properties of 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid?

2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid has a molecular weight of 679.86 g/mol, XLogP of 1.43, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]acetic acid is sourced from PubChem (CID 175773347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).