N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

C41H52N6O4S — CID 67873842

About N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide

N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 67873842) has the molecular formula C41H52N6O4S and a molecular weight of 724.97 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• PubChem CID: 67873842
• Molecular Formula: C41H52N6O4S
• Molecular Weight: 724.97 g/mol
• Exact Mass: 724.38
• IUPAC Name: N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C(=O)C1C[C@H](SCc2ccccn2)CCN1)C(C)(C)C
• InChI: InChI=1S/C41H52N6O4S/c1-27(2)37(46-38(49)33-19-18-29-15-9-10-17-32(29)44-33)39(50)45-34(23-28-13-7-6-8-14-28)36(48)25-47(41(3,4)5)40(51)35-24-31(20-22-43-35)52-26-30-16-11-12-21-42-30/h6-19,21,27,31,34-37,43,48H,20,22-26H2,1-5H3,(H,45,50)(H,46,49)/t31-,34+,35?,36-,37+/m1/s1
• InChIKey: JYPYHYBYHUOAEO-VADWTSTGSA-N
• XLogP: 5.15
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 67873842) is N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C(=O)C1C[C@H](SCc2ccccn2)CCN1)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The InChIKey is JYPYHYBYHUOAEO-VADWTSTGSA-N. The full InChI is InChI=1S/C41H52N6O4S/c1-27(2)37(46-38(49)33-19-18-29-15-9-10-17-32(29)44-33)39(50)45-34(23-28-13-7-6-8-14-28)36(48)25-47(41(3,4)5)40(51)35-24-31(20-22-43-35)52-26-30-16-11-12-21-42-30/h6-19,21,27,31,34-37,43,48H,20,22-26H2,1-5H3,(H,45,50)(H,46,49)/t31-,34+,35?,36-,37+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 724.97 g/mol, XLogP of 5.15, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3R)-4-[tert-butyl-[(4R)-4-(pyridin-2-ylmethylsulfanyl)piperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 67873842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).