(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C38H53N9O11 — CID 56645828

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 56645828) has the molecular formula C38H53N9O11 and a molecular weight of 811.89 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 56645828
• Molecular Formula: C38H53N9O11
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C38H53N9O11/c1-4-21(2)32(47-31(51)19-41-30(50)18-39)37(56)45-26(16-24-13-9-6-10-14-24)34(53)46-28(20-48)36(55)44-27(17-29(40)49)35(54)43-25(15-23-11-7-5-8-12-23)33(52)42-22(3)38(57)58/h5-14,21-22,25-28,32,48H,4,15-20,39H2,1-3H3,(H2,40,49)(H,41,50)(H,42,52)(H,43,54)(H,44,55)(H,45,56)(H,46,53)(H,47,51)(H,57,58)/t21-,22-,25-,26-,27-,28-,32-/m0/s1
• InChIKey: PZKWAIYWXSIINT-DFGVMFMUSA-N
• XLogP: -3.53
• TPSA: 330.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 56645828) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is PZKWAIYWXSIINT-DFGVMFMUSA-N. The full InChI is InChI=1S/C38H53N9O11/c1-4-21(2)32(47-31(51)19-41-30(50)18-39)37(56)45-26(16-24-13-9-6-10-14-24)34(53)46-28(20-48)36(55)44-27(17-29(40)49)35(54)43-25(15-23-11-7-5-8-12-23)33(52)42-22(3)38(57)58/h5-14,21-22,25-28,32,48H,4,15-20,39H2,1-3H3,(H2,40,49)(H,41,50)(H,42,52)(H,43,54)(H,44,55)(H,45,56)(H,46,53)(H,47,51)(H,57,58)/t21-,22-,25-,26-,27-,28-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 811.89 g/mol, XLogP of -3.53, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 56645828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).