N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide

C56H80N6O4 — CID 87852643

About N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide (PubChem CID 87852643) has the molecular formula C56H80N6O4 and a molecular weight of 901.29 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
• PubChem CID: 87852643
• Molecular Formula: C56H80N6O4
• Molecular Weight: 901.29 g/mol
• Exact Mass: 900.62
• IUPAC Name: N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
• SMILES: CC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H]1CC(C)(C)Nc3ccc(CC(C)(C)C)cc31)CC(C)(C)N2
• InChI: InChI=1S/C56H80N6O4/c1-53(2,3)31-39-21-23-43-41(27-39)47(33-55(7,8)61-43)57-35-49(63)45(29-37-17-13-11-14-18-37)59-51(65)25-26-52(66)60-46(30-38-19-15-12-16-20-38)50(64)36-58-48-34-56(9,10)62-44-24-22-40(28-42(44)48)32-54(4,5)6/h11-24,27-28,45-50,57-58,61-64H,25-26,29-36H2,1-10H3,(H,59,65)(H,60,66)/t45-,46-,47-,48+,49-,50-/m0/s1
• InChIKey: JUWPZAUHGAWHEV-PJMJLHNRSA-N
• XLogP: 8.97
• TPSA: 146.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.29
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?

The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide (CID 87852643) is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide.

What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?

The canonical SMILES for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide is CC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H]1CC(C)(C)Nc3ccc(CC(C)(C)C)cc31)CC(C)(C)N2.

What is the InChIKey of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?

The InChIKey is JUWPZAUHGAWHEV-PJMJLHNRSA-N. The full InChI is InChI=1S/C56H80N6O4/c1-53(2,3)31-39-21-23-43-41(27-39)47(33-55(7,8)61-43)57-35-49(63)45(29-37-17-13-11-14-18-37)59-51(65)25-26-52(66)60-46(30-38-19-15-12-16-20-38)50(64)36-58-48-34-56(9,10)62-44-24-22-40(28-42(44)48)32-54(4,5)6/h11-24,27-28,45-50,57-58,61-64H,25-26,29-36H2,1-10H3,(H,59,65)(H,60,66)/t45-,46-,47-,48+,49-,50-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide?

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide has a molecular weight of 901.29 g/mol, XLogP of 8.97, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-[(2S,3S)-4-[[(4R)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 87852643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).