(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C28H49N9O11 — CID 11169923

About (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 11169923) has the molecular formula C28H49N9O11 and a molecular weight of 687.75 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 11169923
• Molecular Formula: C28H49N9O11
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.36
• IUPAC Name: (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C28H49N9O11/c1-6-13(4)22(36-20(42)10-32-24(43)15(29)9-18(31)40)25(44)33-11-19(41)35-21(12(2)3)26(45)37-23(14(5)38)27(46)34-16(28(47)48)7-8-17(30)39/h12-16,21-23,38H,6-11,29H2,1-5H3,(H2,30,39)(H2,31,40)(H,32,43)(H,33,44)(H,34,46)(H,35,41)(H,36,42)(H,37,45)(H,47,48)/t13-,14+,15-,16-,21-,22-,23-/m0/s1
• InChIKey: GMPCKMBWEVJPBP-KNMGEWLUSA-N
• XLogP: -5.21
• TPSA: 344.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 11169923) is (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GMPCKMBWEVJPBP-KNMGEWLUSA-N. The full InChI is InChI=1S/C28H49N9O11/c1-6-13(4)22(36-20(42)10-32-24(43)15(29)9-18(31)40)25(44)33-11-19(41)35-21(12(2)3)26(45)37-23(14(5)38)27(46)34-16(28(47)48)7-8-17(30)39/h12-16,21-23,38H,6-11,29H2,1-5H3,(H2,30,39)(H2,31,40)(H,32,43)(H,33,44)(H,34,46)(H,35,41)(H,36,42)(H,37,45)(H,47,48)/t13-,14+,15-,16-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 687.75 g/mol, XLogP of -5.21, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11169923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).