(2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C33H45N5O8 — CID 71452780

About (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 71452780) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 71452780
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCCC[C@H]1O)C(=O)O
• InChI: InChI=1S/C33H45N5O8/c1-20(2)16-26(31(44)45)37-30(43)25(18-21-8-4-3-5-9-21)36-28(41)19-35-32(46)33(15-7-6-10-27(33)40)38-29(42)24(34)17-22-11-13-23(39)14-12-22/h3-5,8-9,11-14,20,24-27,39-40H,6-7,10,15-19,34H2,1-2H3,(H,35,46)(H,36,41)(H,37,43)(H,38,42)(H,44,45)/t24-,25-,26-,27-,33-/m1/s1
• InChIKey: UBYPEAFMSXTETH-LDTXEAIHSA-N
• XLogP: 0.51
• TPSA: 220.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 71452780) is (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCCC[C@H]1O)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is UBYPEAFMSXTETH-LDTXEAIHSA-N. The full InChI is InChI=1S/C33H45N5O8/c1-20(2)16-26(31(44)45)37-30(43)25(18-21-8-4-3-5-9-21)36-28(41)19-35-32(46)33(15-7-6-10-27(33)40)38-29(42)24(34)17-22-11-13-23(39)14-12-22/h3-5,8-9,11-14,20,24-27,39-40H,6-7,10,15-19,34H2,1-2H3,(H,35,46)(H,36,41)(H,37,43)(H,38,42)(H,44,45)/t24-,25-,26-,27-,33-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 639.75 g/mol, XLogP of 0.51, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 71452780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).