(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

C31H50N6O7 — CID 11505451

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 11505451) has the molecular formula C31H50N6O7 and a molecular weight of 618.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 11505451
• Molecular Formula: C31H50N6O7
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.37
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C31H50N6O7/c1-8-19(6)25(32)30(42)36-23(15-21-12-10-9-11-13-21)29(41)35-22(14-17(2)3)28(40)33-16-24(38)34-20(7)27(39)37-26(18(4)5)31(43)44/h9-13,17-20,22-23,25-26H,8,14-16,32H2,1-7H3,(H,33,40)(H,34,38)(H,35,41)(H,36,42)(H,37,39)(H,43,44)/t19-,20-,22-,23-,25-,26-/m0/s1
• InChIKey: PLVJSZVFDQHMOO-CWDFAZDTSA-N
• XLogP: 0.46
• TPSA: 208.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 11505451) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is PLVJSZVFDQHMOO-CWDFAZDTSA-N. The full InChI is InChI=1S/C31H50N6O7/c1-8-19(6)25(32)30(42)36-23(15-21-12-10-9-11-13-21)29(41)35-22(14-17(2)3)28(40)33-16-24(38)34-20(7)27(39)37-26(18(4)5)31(43)44/h9-13,17-20,22-23,25-26H,8,14-16,32H2,1-7H3,(H,33,40)(H,34,38)(H,35,41)(H,36,42)(H,37,39)(H,43,44)/t19-,20-,22-,23-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 618.78 g/mol, XLogP of 0.46, 18 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-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11505451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).