(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide

C30H55N5O6 — CID 121475524

About (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide

(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide (PubChem CID 121475524) has the molecular formula C30H55N5O6 and a molecular weight of 581.80 g/mol. Its IUPAC name is (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide.

Molecular Properties

• Compound Name: (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide
• PubChem CID: 121475524
• Molecular Formula: C30H55N5O6
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.42
• IUPAC Name: (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)NC(CC)C(=O)NC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(C)=O
• InChI: InChI=1S/C30H55N5O6/c1-13-15-16-20(7)26(37)25(28(39)32-22(14-2)27(38)31-9)35(12)30(41)24(19(5)6)34(11)29(40)23(17-18(3)4)33(10)21(8)36/h13,15,18-20,22-26,37H,14,16-17H2,1-12H3,(H,31,38)(H,32,39)/b15-13+/t20-,22?,23+,24+,25+,26-/m1/s1
• InChIKey: YKUMXAGPYPFHDS-YVVZYXRESA-N
• XLogP: 1.79
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide?

The IUPAC name of (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide (CID 121475524) is (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide.

What is the SMILES notation for (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide?

The canonical SMILES for (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide is C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)NC(CC)C(=O)NC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(C)=O.

What is the InChIKey of (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide?

The InChIKey is YKUMXAGPYPFHDS-YVVZYXRESA-N. The full InChI is InChI=1S/C30H55N5O6/c1-13-15-16-20(7)26(37)25(28(39)32-22(14-2)27(38)31-9)35(12)30(41)24(19(5)6)34(11)29(40)23(17-18(3)4)33(10)21(8)36/h13,15,18-20,22-26,37H,14,16-17H2,1-12H3,(H,31,38)(H,32,39)/b15-13+/t20-,22?,23+,24+,25+,26-/m1/s1.

What are the key properties of (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide?

(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide has a molecular weight of 581.80 g/mol, XLogP of 1.79, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyl-N-[1-(methylamino)-1-oxobutan-2-yl]oct-6-enamide is sourced from PubChem (CID 121475524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).