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

C41H75N9O11 — CID 101080167

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

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 101080167) has the molecular formula C41H75N9O11 and a molecular weight of 870.10 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 101080167
• Molecular Formula: C41H75N9O11
• Molecular Weight: 870.10 g/mol
• Exact Mass: 869.56
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](N)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
• InChI: InChI=1S/C41H75N9O11/c1-13-23(9)27(42)17-30(52)45-25(11)36(55)46-28(15-20(3)4)37(56)44-18-31(53)43-19-32(54)48-34(24(10)14-2)39(58)47-29(16-21(5)6)38(57)50-35(26(12)51)40(59)49-33(22(7)8)41(60)61/h20-29,33-35,51H,13-19,42H2,1-12H3,(H,43,53)(H,44,56)(H,45,52)(H,46,55)(H,47,58)(H,48,54)(H,49,59)(H,50,57)(H,60,61)/t23-,24-,25-,26+,27+,28-,29-,33-,34-,35-/m0/s1
• InChIKey: DGVNESVCPKFZFI-LFTLJHNJSA-N
• XLogP: -0.83
• TPSA: 316.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.10
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 101080167) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is DGVNESVCPKFZFI-LFTLJHNJSA-N. The full InChI is InChI=1S/C41H75N9O11/c1-13-23(9)27(42)17-30(52)45-25(11)36(55)46-28(15-20(3)4)37(56)44-18-31(53)43-19-32(54)48-34(24(10)14-2)39(58)47-29(16-21(5)6)38(57)50-35(26(12)51)40(59)49-33(22(7)8)41(60)61/h20-29,33-35,51H,13-19,42H2,1-12H3,(H,43,53)(H,44,56)(H,45,52)(H,46,55)(H,47,58)(H,48,54)(H,49,59)(H,50,57)(H,60,61)/t23-,24-,25-,26+,27+,28-,29-,33-,34-,35-/m0/s1.

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

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 870.10 g/mol, XLogP of -0.83, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,4S)-3-amino-4-methylhexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101080167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).