(3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C36H55N5O7Si — CID 123944503

About (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123944503) has the molecular formula C36H55N5O7Si and a molecular weight of 697.95 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 123944503
• Molecular Formula: C36H55N5O7Si
• Molecular Weight: 697.95 g/mol
• Exact Mass: 697.39
• IUPAC Name: (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C=Cc1ccc2ccc([C@@H](C)O)nc2c1)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1
• InChI: InChI=1S/C36H55N5O7Si/c1-21(2)31(33(44)37-22(3)34(45)41-19-11-12-29(40-41)35(46)47)39-32(43)27(24(5)48-49(9,10)36(6,7)8)17-14-25-13-15-26-16-18-28(23(4)42)38-30(26)20-25/h13-18,20-24,27,29,31,40,42H,11-12,19H2,1-10H3,(H,37,44)(H,39,43)(H,46,47)/t22-,23+,24-,27+,29-,31-/m0/s1
• InChIKey: WBEJQUPJZWNBJX-VLIBDOFTSA-N
• XLogP: 4.55
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.95
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123944503) is (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(C)[C@H](NC(=O)[C@H](C=Cc1ccc2ccc([C@@H](C)O)nc2c1)[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.

What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is WBEJQUPJZWNBJX-VLIBDOFTSA-N. The full InChI is InChI=1S/C36H55N5O7Si/c1-21(2)31(33(44)37-22(3)34(45)41-19-11-12-29(40-41)35(46)47)39-32(43)27(24(5)48-49(9,10)36(6,7)8)17-14-25-13-15-26-16-18-28(23(4)42)38-30(26)20-25/h13-18,20-24,27,29,31,40,42H,11-12,19H2,1-10H3,(H,37,44)(H,39,43)(H,46,47)/t22-,23+,24-,27+,29-,31-/m0/s1.

What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

(3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 697.95 g/mol, XLogP of 4.55, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123944503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).