3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C121H182N12O15 — CID 157408576

About 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 157408576) has the molecular formula C121H182N12O15 and a molecular weight of 2044.86 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 157408576
• Molecular Formula: C121H182N12O15
• Molecular Weight: 2044.86 g/mol
• Exact Mass: 2043.38
• IUPAC Name: 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• SMILES: CCCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(c2c(N[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1.COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(c2c(N(C)[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1.COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(c2c(N[C@@H](CC3CCCCC3)[C@@H](C)N)c(=O)c2=O)C1.COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(c2c(N[C@@H](CC3CCCCC3)[C@H](C)N)c(=O)c2=O)C1
• InChI: InChI=1S/C31H47N3O3.3C30H45N3O4/c1-2-3-4-11-18-31(37,24-15-9-6-10-16-24)25-17-12-19-34(22-25)28-27(29(35)30(28)36)33-26(21-32)20-23-13-7-5-8-14-23;1-32(25(20-31)19-22-11-5-3-6-12-22)26-27(29(35)28(26)34)33-16-9-15-24(21-33)30(37-18-10-17-36-2)23-13-7-4-8-14-23;2*1-21(31)25(19-22-11-5-3-6-12-22)32-26-27(29(35)28(26)34)33-16-9-15-24(20-33)30(37-18-10-17-36-2)23-13-7-4-8-14-23/h6,9-10,15-16,23,25-26,33,37H,2-5,7-8,11-14,17-22,32H2,1H3;4,7-8,13-14,22,24-25,30H,3,5-6,9-12,15-21,31H2,1-2H3;2*4,7-8,13-14,21-22,24-25,30,32H,3,5-6,9-12,15-20,31H2,1-2H3/t25-,26+,31-;24-,25+,30+;21-,24+,25-,30-;21-,24-,25+,30+/m1101/s1
• InChIKey: BNZZALMASWFVPG-OGPWOOARSA-N
• XLogP: 17.88
• TPSA: 368.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 52
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.86
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 157408576) is 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is CCCCCC[C@@](O)(c1ccccc1)[C@@H]1CCCN(c2c(N[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1.COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(c2c(N(C)[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1.COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(c2c(N[C@@H](CC3CCCCC3)[C@@H](C)N)c(=O)c2=O)C1.COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(c2c(N[C@@H](CC3CCCCC3)[C@H](C)N)c(=O)c2=O)C1.

What is the InChIKey of 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is BNZZALMASWFVPG-OGPWOOARSA-N. The full InChI is InChI=1S/C31H47N3O3.3C30H45N3O4/c1-2-3-4-11-18-31(37,24-15-9-6-10-16-24)25-17-12-19-34(22-25)28-27(29(35)30(28)36)33-26(21-32)20-23-13-7-5-8-14-23;1-32(25(20-31)19-22-11-5-3-6-12-22)26-27(29(35)28(26)34)33-16-9-15-24(21-33)30(37-18-10-17-36-2)23-13-7-4-8-14-23;2*1-21(31)25(19-22-11-5-3-6-12-22)32-26-27(29(35)28(26)34)33-16-9-15-24(20-33)30(37-18-10-17-36-2)23-13-7-4-8-14-23/h6,9-10,15-16,23,25-26,33,37H,2-5,7-8,11-14,17-22,32H2,1H3;4,7-8,13-14,22,24-25,30H,3,5-6,9-12,15-21,31H2,1-2H3;2*4,7-8,13-14,21-22,24-25,30,32H,3,5-6,9-12,15-20,31H2,1-2H3/t25-,26+,31-;24-,25+,30+;21-,24+,25-,30-;21-,24-,25+,30+/m1101/s1.

What are the key properties of 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 2044.86 g/mol, XLogP of 17.88, 52 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S,3R)-3-amino-1-cyclohexylbutan-2-yl]amino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(1S)-1-hydroxy-1-phenylheptyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione;3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 157408576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).