(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid

C25H47N5O11 — CID 73346993

About (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 73346993) has the molecular formula C25H47N5O11 and a molecular weight of 593.68 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 73346993
• Molecular Formula: C25H47N5O11
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.33
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C25H47N5O11/c1-12(2)9-15(22(37)27-10-17(33)28-14(25(40)41)7-5-6-8-26)29-23(38)18(13(3)4)30-24(39)21(36)20(35)19(34)16(32)11-31/h12-16,18-21,31-32,34-36H,5-11,26H2,1-4H3,(H,27,37)(H,28,33)(H,29,38)(H,30,39)(H,40,41)/t14-,15-,16+,18-,19+,20-,21+/m0/s1
• InChIKey: FERFSXUSVXPWQR-SNCGNRLASA-N
• XLogP: -4.09
• TPSA: 280.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	-4.09
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)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid (CID 73346993) is (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is FERFSXUSVXPWQR-SNCGNRLASA-N. The full InChI is InChI=1S/C25H47N5O11/c1-12(2)9-15(22(37)27-10-17(33)28-14(25(40)41)7-5-6-8-26)29-23(38)18(13(3)4)30-24(39)21(36)20(35)19(34)16(32)11-31/h12-16,18-21,31-32,34-36H,5-11,26H2,1-4H3,(H,27,37)(H,28,33)(H,29,38)(H,30,39)(H,40,41)/t14-,15-,16+,18-,19+,20-,21+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 593.68 g/mol, XLogP of -4.09, 20 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 73346993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).