4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide

C43H52N6O4 — CID 155674961

About 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide

4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide (PubChem CID 155674961) has the molecular formula C43H52N6O4 and a molecular weight of 716.93 g/mol. Its IUPAC name is 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide
• PubChem CID: 155674961
• Molecular Formula: C43H52N6O4
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.41
• IUPAC Name: 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide
• SMILES: CCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCC#CC(=O)NC3CCC(N[C@@H]4C[C@H](C)N(C(=O)CC)c5ccccc54)CC3)cc2)C[C@@H]1C
• InChI: InChI=1S/C43H52N6O4/c1-5-41(51)48-28(3)26-36(34-12-7-9-14-38(34)48)45-31-19-17-30(18-20-31)43(53)44-25-11-16-40(50)47-33-23-21-32(22-24-33)46-37-27-29(4)49(42(52)6-2)39-15-10-8-13-35(37)39/h7-10,12-15,17-20,28-29,32-33,36-37,45-46H,5-6,21-27H2,1-4H3,(H,44,53)(H,47,50)/t28-,29-,32?,33?,36+,37+/m0/s1
• InChIKey: HLYMLRAGJRYTKT-OVVBUBHMSA-N
• XLogP: 6.40
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide?

The IUPAC name of 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide (CID 155674961) is 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide.

What is the SMILES notation for 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide?

The canonical SMILES for 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(C(=O)NCC#CC(=O)NC3CCC(N[C@@H]4C[C@H](C)N(C(=O)CC)c5ccccc54)CC3)cc2)C[C@@H]1C.

What is the InChIKey of 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide?

The InChIKey is HLYMLRAGJRYTKT-OVVBUBHMSA-N. The full InChI is InChI=1S/C43H52N6O4/c1-5-41(51)48-28(3)26-36(34-12-7-9-14-38(34)48)45-31-19-17-30(18-20-31)43(53)44-25-11-16-40(50)47-33-23-21-32(22-24-33)46-37-27-29(4)49(42(52)6-2)39-15-10-8-13-35(37)39/h7-10,12-15,17-20,28-29,32-33,36-37,45-46H,5-6,21-27H2,1-4H3,(H,44,53)(H,47,50)/t28-,29-,32?,33?,36+,37+/m0/s1.

What are the key properties of 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide?

4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide has a molecular weight of 716.93 g/mol, XLogP of 6.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]-N-[4-[[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]amino]-4-oxobut-2-ynyl]benzamide is sourced from PubChem (CID 155674961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).