(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide

C28H53N5O8 — CID 131839628

About (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide (PubChem CID 131839628) has the molecular formula C28H53N5O8 and a molecular weight of 587.76 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide
• PubChem CID: 131839628
• Molecular Formula: C28H53N5O8
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.39
• IUPAC Name: (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide
• SMILES: [H]/N=C/[C@@](C)(O)C(O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)CC)[C@@H](C)O
• InChI: InChI=1S/C28H53N5O8/c1-11-16(5)21(31-26(38)23(17(6)12-2)33(10)19(8)35)24(36)32-22(18(7)34)25(37)30-20(13-15(3)4)28(40,41)27(9,39)14-29/h14-18,20-23,29,34,39-41H,11-13H2,1-10H3,(H,30,37)(H,31,38)(H,32,36)/b29-14+/t16-,17-,18+,20-,21-,22-,23-,27+/m0/s1
• InChIKey: VEMMABIDZLDKHZ-WIKHAFKCSA-N
• XLogP: -0.11
• TPSA: 212.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide (CID 131839628) is (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide is [H]/N=C/[C@@](C)(O)C(O)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)CC)[C@@H](C)O.

What is the InChIKey of (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide?

The InChIKey is VEMMABIDZLDKHZ-WIKHAFKCSA-N. The full InChI is InChI=1S/C28H53N5O8/c1-11-16(5)21(31-26(38)23(17(6)12-2)33(10)19(8)35)24(36)32-22(18(7)34)25(37)30-20(13-15(3)4)28(40,41)27(9,39)14-29/h14-18,20-23,29,34,39-41H,11-13H2,1-10H3,(H,30,37)(H,31,38)(H,32,36)/b29-14+/t16-,17-,18+,20-,21-,22-,23-,27+/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide has a molecular weight of 587.76 g/mol, XLogP of -0.11, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R,4S)-2,3,3-trihydroxy-1-imino-2,6-dimethylheptan-4-yl]amino]butan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 131839628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).