(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C26H47N9O10 — CID 11296683

About (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 11296683) has the molecular formula C26H47N9O10 and a molecular weight of 645.72 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 11296683
• Molecular Formula: C26H47N9O10
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.34
• IUPAC Name: (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C26H47N9O10/c1-14(2)9-17(34-21(39)10-30-23(41)15(28)5-3-4-8-27)24(42)31-12-22(40)35-18(13-36)25(43)32-11-20(38)33-16(26(44)45)6-7-19(29)37/h14-18,36H,3-13,27-28H2,1-2H3,(H2,29,37)(H,30,41)(H,31,42)(H,32,43)(H,33,38)(H,34,39)(H,35,40)(H,44,45)/t15-,16-,17-,18-/m0/s1
• InChIKey: CHSNHFQEMBYOIX-XSLAGTTESA-N
• XLogP: -5.37
• TPSA: 327.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	-5.37
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)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 11296683) is (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is CHSNHFQEMBYOIX-XSLAGTTESA-N. The full InChI is InChI=1S/C26H47N9O10/c1-14(2)9-17(34-21(39)10-30-23(41)15(28)5-3-4-8-27)24(42)31-12-22(40)35-18(13-36)25(43)32-11-20(38)33-16(26(44)45)6-7-19(29)37/h14-18,36H,3-13,27-28H2,1-2H3,(H2,29,37)(H,30,41)(H,31,42)(H,32,43)(H,33,38)(H,34,39)(H,35,40)(H,44,45)/t15-,16-,17-,18-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 645.72 g/mol, XLogP of -5.37, 23 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11296683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).