N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide

C42H53N5O4S — CID 139633056

About N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide

N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide (PubChem CID 139633056) has the molecular formula C42H53N5O4S and a molecular weight of 723.98 g/mol. Its IUPAC name is N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• PubChem CID: 139633056
• Molecular Formula: C42H53N5O4S
• Molecular Weight: 723.98 g/mol
• Exact Mass: 723.38
• IUPAC Name: N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
• SMILES: CC(C)(C)NC(=O)C1C[C@H](Sc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)(C)C
• InChI: InChI=1S/C42H53N5O4S/c1-41(2,3)37(45-38(49)33-22-21-29-17-13-14-20-32(29)43-33)40(51)44-34(25-28-15-9-7-10-16-28)36(48)27-47-24-23-31(52-30-18-11-8-12-19-30)26-35(47)39(50)46-42(4,5)6/h7-22,31,34-37,48H,23-27H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35?,36-,37?/m1/s1
• InChIKey: QMVDQRUKKBKLAY-JLLCRJEUSA-N
• XLogP: 6.01
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.98
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The IUPAC name of N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide (CID 139633056) is N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide is CC(C)(C)NC(=O)C1C[C@H](Sc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)(C)C.

What is the InChIKey of N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

The InChIKey is QMVDQRUKKBKLAY-JLLCRJEUSA-N. The full InChI is InChI=1S/C42H53N5O4S/c1-41(2,3)37(45-38(49)33-22-21-29-17-13-14-20-32(29)43-33)40(51)44-34(25-28-15-9-7-10-16-28)36(48)27-47-24-23-31(52-30-18-11-8-12-19-30)26-35(47)39(50)46-42(4,5)6/h7-22,31,34-37,48H,23-27H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35?,36-,37?/m1/s1.

What are the key properties of N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide?

N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide has a molecular weight of 723.98 g/mol, XLogP of 6.01, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 139633056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).