ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate

C24H44N4O6 — CID 102515609

About ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate (PubChem CID 102515609) has the molecular formula C24H44N4O6 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate
• PubChem CID: 102515609
• Molecular Formula: C24H44N4O6
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.33
• IUPAC Name: ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate
• SMILES: C=C(C[C@](C)(N)C(=O)N[C@H](C(=O)OCC)C(C)C)C[C@](C)(N)C(=O)N[C@H](C(=O)OCC)C(C)C
• InChI: InChI=1S/C24H44N4O6/c1-10-33-19(29)17(14(3)4)27-21(31)23(8,25)12-16(7)13-24(9,26)22(32)28-18(15(5)6)20(30)34-11-2/h14-15,17-18H,7,10-13,25-26H2,1-6,8-9H3,(H,27,31)(H,28,32)/t17-,18-,23-,24-/m0/s1
• InChIKey: AFKUZKXMZUGAHJ-MQQADFIWSA-N
• XLogP: 1.17
• TPSA: 162.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate?

The IUPAC name of ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate (CID 102515609) is ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate is C=C(C[C@](C)(N)C(=O)N[C@H](C(=O)OCC)C(C)C)C[C@](C)(N)C(=O)N[C@H](C(=O)OCC)C(C)C.

What is the InChIKey of ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate?

The InChIKey is AFKUZKXMZUGAHJ-MQQADFIWSA-N. The full InChI is InChI=1S/C24H44N4O6/c1-10-33-19(29)17(14(3)4)27-21(31)23(8,25)12-16(7)13-24(9,26)22(32)28-18(15(5)6)20(30)34-11-2/h14-15,17-18H,7,10-13,25-26H2,1-6,8-9H3,(H,27,31)(H,28,32)/t17-,18-,23-,24-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate?

ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate has a molecular weight of 484.64 g/mol, XLogP of 1.17, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S,6S)-2,6-diamino-7-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-2,6-dimethyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 102515609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).