(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid

C29H53N9O10 — CID 164822740

About (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 164822740) has the molecular formula C29H53N9O10 and a molecular weight of 687.80 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 164822740
• Molecular Formula: C29H53N9O10
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.39
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C29H53N9O10/c1-7-14(2)22(38-25(43)17(5)34-24(42)16(4)35-26(44)19(31)13-39)28(46)37-20(10-8-9-11-30)27(45)36-15(3)23(41)32-12-21(40)33-18(6)29(47)48/h14-20,22,39H,7-13,30-31H2,1-6H3,(H,32,41)(H,33,40)(H,34,42)(H,35,44)(H,36,45)(H,37,46)(H,38,43)(H,47,48)/t14-,15-,16-,17-,18-,19-,20-,22-/m0/s1
• InChIKey: IIYATNKAABAKLR-GSIZORLXSA-N
• XLogP: -4.33
• TPSA: 313.27 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	687.80
LogP ≤ 5	-4.33
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)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid (CID 164822740) is (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is IIYATNKAABAKLR-GSIZORLXSA-N. The full InChI is InChI=1S/C29H53N9O10/c1-7-14(2)22(38-25(43)17(5)34-24(42)16(4)35-26(44)19(31)13-39)28(46)37-20(10-8-9-11-30)27(45)36-15(3)23(41)32-12-21(40)33-18(6)29(47)48/h14-20,22,39H,7-13,30-31H2,1-6H3,(H,32,41)(H,33,40)(H,34,42)(H,35,44)(H,36,45)(H,37,46)(H,38,43)(H,47,48)/t14-,15-,16-,17-,18-,19-,20-,22-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 687.80 g/mol, XLogP of -4.33, 22 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)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 164822740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).