(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid

C26H45N5O9 — CID 153395800

About (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid

(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid (PubChem CID 153395800) has the molecular formula C26H45N5O9 and a molecular weight of 571.67 g/mol. Its IUPAC name is (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid
• PubChem CID: 153395800
• Molecular Formula: C26H45N5O9
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.32
• IUPAC Name: (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CCCCNC(C)=O)C(=O)N[C@@H](CCCC(=O)O)C(N)=O
• InChI: InChI=1S/C26H45N5O9/c1-5-15(2)22(26(40)29-18(23(27)37)10-8-11-20(33)34)31-25(39)19(12-13-21(35)36)30-24(38)16(3)9-6-7-14-28-17(4)32/h15-16,18-19,22H,5-14H2,1-4H3,(H2,27,37)(H,28,32)(H,29,40)(H,30,38)(H,31,39)(H,33,34)(H,35,36)/t15?,16-,18-,19-,22-/m0/s1
• InChIKey: DDSHAWWWDAGSLS-VHLSBFTISA-N
• XLogP: 0.03
• TPSA: 234.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid?

The IUPAC name of (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid (CID 153395800) is (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid.

What is the SMILES notation for (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid?

The canonical SMILES for (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid is CCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CCCCNC(C)=O)C(=O)N[C@@H](CCCC(=O)O)C(N)=O.

What is the InChIKey of (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid?

The InChIKey is DDSHAWWWDAGSLS-VHLSBFTISA-N. The full InChI is InChI=1S/C26H45N5O9/c1-5-15(2)22(26(40)29-18(23(27)37)10-8-11-20(33)34)31-25(39)19(12-13-21(35)36)30-24(38)16(3)9-6-7-14-28-17(4)32/h15-16,18-19,22H,5-14H2,1-4H3,(H2,27,37)(H,28,32)(H,29,40)(H,30,38)(H,31,39)(H,33,34)(H,35,36)/t15?,16-,18-,19-,22-/m0/s1.

What are the key properties of (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid?

(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid has a molecular weight of 571.67 g/mol, XLogP of 0.03, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid is sourced from PubChem (CID 153395800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).