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

C42H77N9O11 — CID 10240569

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

(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 10240569) has the molecular formula C42H77N9O11 and a molecular weight of 884.13 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 10240569
• Molecular Formula: C42H77N9O11
• Molecular Weight: 884.13 g/mol
• Exact Mass: 883.57
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C42H77N9O11/c1-14-24(11)33(47-29(53)18-43)39(58)46-28(17-21(5)6)37(56)51-35(26(13)52)41(60)49-31(22(7)8)38(57)50-34(25(12)15-2)40(59)45-27(16-20(3)4)36(55)44-19-30(54)48-32(23(9)10)42(61)62/h20-28,31-35,52H,14-19,43H2,1-13H3,(H,44,55)(H,45,59)(H,46,58)(H,47,53)(H,48,54)(H,49,60)(H,50,57)(H,51,56)(H,61,62)/t24-,25-,26+,27-,28-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: BFRWQSGFUOULOH-BSMIXSBWSA-N
• XLogP: -0.58
• TPSA: 316.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.13
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 10240569) is (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is BFRWQSGFUOULOH-BSMIXSBWSA-N. The full InChI is InChI=1S/C42H77N9O11/c1-14-24(11)33(47-29(53)18-43)39(58)46-28(17-21(5)6)37(56)51-35(26(13)52)41(60)49-31(22(7)8)38(57)50-34(25(12)15-2)40(59)45-27(16-20(3)4)36(55)44-19-30(54)48-32(23(9)10)42(61)62/h20-28,31-35,52H,14-19,43H2,1-13H3,(H,44,55)(H,45,59)(H,46,58)(H,47,53)(H,48,54)(H,49,60)(H,50,57)(H,51,56)(H,61,62)/t24-,25-,26+,27-,28-,31-,32-,33-,34-,35-/m0/s1.

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

(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 884.13 g/mol, XLogP of -0.58, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10240569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).