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

C41H75N9O12 — CID 10191234

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

(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 10191234) has the molecular formula C41H75N9O12 and a molecular weight of 886.10 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 10191234
• Molecular Formula: C41H75N9O12
• Molecular Weight: 886.10 g/mol
• Exact Mass: 885.55
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)NC(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
• InChI: InChI=1S/C41H75N9O12/c1-13-22(9)30(42)37(57)49-33(24(11)51)38(58)44-18-29(54)45-26(15-19(3)4)35(55)43-17-28(53)46-27(16-20(5)6)36(56)48-32(23(10)14-2)39(59)50-34(25(12)52)40(60)47-31(21(7)8)41(61)62/h19-27,30-34,51-52H,13-18,42H2,1-12H3,(H,43,55)(H,44,58)(H,45,54)(H,46,53)(H,47,60)(H,48,56)(H,49,57)(H,50,59)(H,61,62)/t22-,23-,24+,25+,26-,27-,30-,31-,32-,33?,34-/m0/s1
• InChIKey: ONDKTXTZUMEVRI-OJQNEVQNSA-N
• XLogP: -1.86
• TPSA: 336.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.10
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 10191234) is (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is ONDKTXTZUMEVRI-OJQNEVQNSA-N. The full InChI is InChI=1S/C41H75N9O12/c1-13-22(9)30(42)37(57)49-33(24(11)51)38(58)44-18-29(54)45-26(15-19(3)4)35(55)43-17-28(53)46-27(16-20(5)6)36(56)48-32(23(10)14-2)39(59)50-34(25(12)52)40(60)47-31(21(7)8)41(61)62/h19-27,30-34,51-52H,13-18,42H2,1-12H3,(H,43,55)(H,44,58)(H,45,54)(H,46,53)(H,47,60)(H,48,56)(H,49,57)(H,50,59)(H,61,62)/t22-,23-,24+,25+,26-,27-,30-,31-,32-,33?,34-/m0/s1.

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

(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 886.10 g/mol, XLogP of -1.86, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10191234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).