N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

C41H52N6O6S — CID 67873588

About N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 67873588) has the molecular formula C41H52N6O6S and a molecular weight of 756.97 g/mol. Its IUPAC name is N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• PubChem CID: 67873588
• Molecular Formula: C41H52N6O6S
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.37
• IUPAC Name: N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(C(O)CNC(=O)C1CC(S(=O)(=O)Cc2ccncc2)CCN1)C(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C41H52N6O6S/c1-26(2)36(46-39(50)32-16-15-28-11-9-10-14-31(28)45-32)40(51)47-37(35(41(3,4)5)29-12-7-6-8-13-29)34(48)24-44-38(49)33-23-30(19-22-43-33)54(52,53)25-27-17-20-42-21-18-27/h6-18,20-21,26,30,33-37,43,48H,19,22-25H2,1-5H3,(H,44,49)(H,46,50)(H,47,51)/t30?,33?,34?,35?,36-,37?/m0/s1
• InChIKey: SGYYGEOXEZBGTC-ONQILGQQSA-N
• XLogP: 3.91
• TPSA: 179.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.97
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 67873588) is N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(C(O)CNC(=O)C1CC(S(=O)(=O)Cc2ccncc2)CCN1)C(c1ccccc1)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The InChIKey is SGYYGEOXEZBGTC-ONQILGQQSA-N. The full InChI is InChI=1S/C41H52N6O6S/c1-26(2)36(46-39(50)32-16-15-28-11-9-10-14-31(28)45-32)40(51)47-37(35(41(3,4)5)29-12-7-6-8-13-29)34(48)24-44-38(49)33-23-30(19-22-43-33)54(52,53)25-27-17-20-42-21-18-27/h6-18,20-21,26,30,33-37,43,48H,19,22-25H2,1-5H3,(H,44,49)(H,46,50)(H,47,51)/t30?,33?,34?,35?,36-,37?/m0/s1.

What are the key properties of N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 756.97 g/mol, XLogP of 3.91, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[[4-(pyridin-4-ylmethylsulfonyl)piperidine-2-carbonyl]amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 67873588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).