(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C40H57N7O9 — CID 170334397

About (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 170334397) has the molecular formula C40H57N7O9 and a molecular weight of 779.94 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 170334397
• Molecular Formula: C40H57N7O9
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.42
• IUPAC Name: (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CC(C)C(=O)N1CCC(/C=C/c2ccc3ccc(N(C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N2CCC[C@@H](C(=O)O)N2)C(C)C)CC1
• InChI: InChI=1S/C40H57N7O9/c1-24(2)32(33(48)41-26(5)35(50)47-20-10-11-29(43-47)36(51)52)55-37(53)40(18-21-46(22-19-40)34(49)25(3)4)17-16-27-12-13-28-14-15-31(42-30(28)23-27)45(9)44-38(54)56-39(6,7)8/h12-17,23-26,29,32,43H,10-11,18-22H2,1-9H3,(H,41,48)(H,44,54)(H,51,52)/b17-16+/t26-,29-,32-/m0/s1
• InChIKey: AWFGMWCMRCLDFK-KWRLARPASA-N
• XLogP: 4.04
• TPSA: 199.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 170334397) is (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(C)C(=O)N1CCC(/C=C/c2ccc3ccc(N(C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N2CCC[C@@H](C(=O)O)N2)C(C)C)CC1.

What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is AWFGMWCMRCLDFK-KWRLARPASA-N. The full InChI is InChI=1S/C40H57N7O9/c1-24(2)32(33(48)41-26(5)35(50)47-20-10-11-29(43-47)36(51)52)55-37(53)40(18-21-46(22-19-40)34(49)25(3)4)17-16-27-12-13-28-14-15-31(42-30(28)23-27)45(9)44-38(54)56-39(6,7)8/h12-17,23-26,29,32,43H,10-11,18-22H2,1-9H3,(H,41,48)(H,44,54)(H,51,52)/b17-16+/t26-,29-,32-/m0/s1.

What are the key properties of (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 779.94 g/mol, XLogP of 4.04, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[4-[(E)-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]quinolin-7-yl]ethenyl]-1-(2-methylpropanoyl)piperidine-4-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 170334397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).