(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C28H53N9O9 — CID 175813033

About (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 175813033) has the molecular formula C28H53N9O9 and a molecular weight of 659.79 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 175813033
• Molecular Formula: C28H53N9O9
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.40
• IUPAC Name: (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C28H53N9O9/c1-15(2)22(28(45)46)36-21(40)14-33-25(42)19(10-11-20(32)39)34-26(43)18(9-5-7-13-30)35-27(44)23(16(3)38)37-24(41)17(31)8-4-6-12-29/h15-19,22-23,38H,4-14,29-31H2,1-3H3,(H2,32,39)(H,33,42)(H,34,43)(H,35,44)(H,36,40)(H,37,41)(H,45,46)/t16-,17+,18+,19+,22+,23+/m1/s1
• InChIKey: QNDYGHBUIQBITC-NFLIXYCQSA-N
• XLogP: -3.99
• TPSA: 324.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 175813033) is (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The InChIKey is QNDYGHBUIQBITC-NFLIXYCQSA-N. The full InChI is InChI=1S/C28H53N9O9/c1-15(2)22(28(45)46)36-21(40)14-33-25(42)19(10-11-20(32)39)34-26(43)18(9-5-7-13-30)35-27(44)23(16(3)38)37-24(41)17(31)8-4-6-12-29/h15-19,22-23,38H,4-14,29-31H2,1-3H3,(H2,32,39)(H,33,42)(H,34,43)(H,35,44)(H,36,40)(H,37,41)(H,45,46)/t16-,17+,18+,19+,22+,23+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 659.79 g/mol, XLogP of -3.99, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175813033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).