(2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide

C41H50N6O6 — CID 67874146

About (2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide

(2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide (PubChem CID 67874146) has the molecular formula C41H50N6O6 and a molecular weight of 722.89 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide
• PubChem CID: 67874146
• Molecular Formula: C41H50N6O6
• Molecular Weight: 722.89 g/mol
• Exact Mass: 722.38
• IUPAC Name: (2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide
• SMILES: CN(C(=O)c1ccc2ccccc2n1)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C(=O)C1C[C@H](Oc2ccccc2)CCN1)C(C)(C)C
• InChI: InChI=1S/C41H50N6O6/c1-41(2,3)47(40(52)34-24-30(21-22-43-34)53-29-16-9-6-10-17-29)26-36(48)33(23-27-13-7-5-8-14-27)45-38(50)35(25-37(42)49)46(4)39(51)32-20-19-28-15-11-12-18-31(28)44-32/h5-20,30,33-36,43,48H,21-26H2,1-4H3,(H2,42,49)(H,45,50)/t30-,33+,34?,35+,36-/m1/s1
• InChIKey: JKODWEGDKXVPDA-WIFYOIQCSA-N
• XLogP: 3.47
• TPSA: 167.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.89
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide (CID 67874146) is (2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide is CN(C(=O)c1ccc2ccccc2n1)[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C(=O)C1C[C@H](Oc2ccccc2)CCN1)C(C)(C)C.

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

The InChIKey is JKODWEGDKXVPDA-WIFYOIQCSA-N. The full InChI is InChI=1S/C41H50N6O6/c1-41(2,3)47(40(52)34-24-30(21-22-43-34)53-29-16-9-6-10-17-29)26-36(48)33(23-27-13-7-5-8-14-27)45-38(50)35(25-37(42)49)46(4)39(51)32-20-19-28-15-11-12-18-31(28)44-32/h5-20,30,33-36,43,48H,21-26H2,1-4H3,(H2,42,49)(H,45,50)/t30-,33+,34?,35+,36-/m1/s1.

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

(2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide has a molecular weight of 722.89 g/mol, XLogP of 3.47, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[tert-butyl-[(4R)-4-phenoxypiperidine-2-carbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[methyl(quinoline-2-carbonyl)amino]butanediamide is sourced from PubChem (CID 67874146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).