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

C40H50N6O6S — CID 67874165

About N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[(4-pyridin-4-ylsulfonylpiperidine-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-ylsulfonylpiperidine-2-carbonyl)amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 67874165) has the molecular formula C40H50N6O6S and a molecular weight of 742.94 g/mol. Its IUPAC name is N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[(4-pyridin-4-ylsulfonylpiperidine-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-ylsulfonylpiperidine-2-carbonyl)amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• PubChem CID: 67874165
• Molecular Formula: C40H50N6O6S
• Molecular Weight: 742.94 g/mol
• Exact Mass: 742.35
• IUPAC Name: N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[(4-pyridin-4-ylsulfonylpiperidine-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)c2ccncc2)CCN1)C(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H50N6O6S/c1-25(2)35(45-38(49)31-16-15-26-11-9-10-14-30(26)44-31)39(50)46-36(34(40(3,4)5)27-12-7-6-8-13-27)33(47)24-43-37(48)32-23-29(19-22-42-32)53(51,52)28-17-20-41-21-18-28/h6-18,20-21,25,29,32-36,42,47H,19,22-24H2,1-5H3,(H,43,48)(H,45,49)(H,46,50)/t29?,32?,33?,34?,35-,36?/m0/s1
• InChIKey: UPNAUTYUDFSURC-NBLCDWNBSA-N
• XLogP: 3.77
• TPSA: 179.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.94
LogP ≤ 5	3.77
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-ylsulfonylpiperidine-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-ylsulfonylpiperidine-2-carbonyl)amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 67874165) is N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[(4-pyridin-4-ylsulfonylpiperidine-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-ylsulfonylpiperidine-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-ylsulfonylpiperidine-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)c2ccncc2)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-ylsulfonylpiperidine-2-carbonyl)amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The InChIKey is UPNAUTYUDFSURC-NBLCDWNBSA-N. The full InChI is InChI=1S/C40H50N6O6S/c1-25(2)35(45-38(49)31-16-15-26-11-9-10-14-30(26)44-31)39(50)46-36(34(40(3,4)5)27-12-7-6-8-13-27)33(47)24-43-37(48)32-23-29(19-22-42-32)53(51,52)28-17-20-41-21-18-28/h6-18,20-21,25,29,32-36,42,47H,19,22-24H2,1-5H3,(H,43,48)(H,45,49)(H,46,50)/t29?,32?,33?,34?,35-,36?/m0/s1.

What are the key properties of N-[(2S)-1-[[2-hydroxy-5,5-dimethyl-4-phenyl-1-[(4-pyridin-4-ylsulfonylpiperidine-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-ylsulfonylpiperidine-2-carbonyl)amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 742.94 g/mol, XLogP of 3.77, 13 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-ylsulfonylpiperidine-2-carbonyl)amino]hexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 67874165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).