(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)

C135H206N18O15 — CID 160596254

About (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)

(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) (PubChem CID 160596254) has the molecular formula C135H206N18O15 and a molecular weight of 2321.24 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile).

Molecular Properties

• Compound Name: (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
• PubChem CID: 160596254
• Molecular Formula: C135H206N18O15
• Molecular Weight: 2321.24 g/mol
• Exact Mass: 2319.59
• IUPAC Name: (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)
• SMILES: CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1
• InChI: InChI=1S/3C27H40N4O3.2C27H43N3O3/c1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;2*1-19(2)14-24-26(32)31(13-10-29-24)25(15-20(3)4)27(33)30-11-8-21(9-12-30)18-34-23-7-5-6-22(16-23)17-28;2*1-19(2)16-24-26(31)30(15-12-28-24)25(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-23-8-6-21(5)7-9-23/h6-9,19-21,23-24,29H,10-18H2,1-4H3;2*5-7,16,19-21,24-25,29H,8-15,18H2,1-4H3;2*6-9,19-20,22,24-25,28H,10-18H2,1-5H3/t23-,24-;4*24-,25-/m00000/s1
• InChIKey: RDRCJCVIMHLTLM-DSLCVLGWSA-N
• XLogP: 18.74
• TPSA: 361.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2321.24
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)?

The IUPAC name of (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) (CID 160596254) is (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile).

What is the SMILES notation for (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)?

The canonical SMILES for (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(COc3cccc(C#N)c3)CC2)C1=O.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.Cc1ccc(OCC2CCN(C(=O)[C@H](CC(C)C)N3CCN[C@@H](CC(C)C)C3=O)CC2)cc1.[C-]#[N+]c1ccccc1OCC1CCN(C(=O)[C@H](CC(C)C)N2CCN[C@@H](CC(C)C)C2=O)CC1.

What is the InChIKey of (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)?

The InChIKey is RDRCJCVIMHLTLM-DSLCVLGWSA-N. The full InChI is InChI=1S/3C27H40N4O3.2C27H43N3O3/c1-19(2)16-23-26(32)31(15-12-29-23)24(17-20(3)4)27(33)30-13-10-21(11-14-30)18-34-25-9-7-6-8-22(25)28-5;2*1-19(2)14-24-26(32)31(13-10-29-24)25(15-20(3)4)27(33)30-11-8-21(9-12-30)18-34-23-7-5-6-22(16-23)17-28;2*1-19(2)16-24-26(31)30(15-12-28-24)25(17-20(3)4)27(32)29-13-10-22(11-14-29)18-33-23-8-6-21(5)7-9-23/h6-9,19-21,23-24,29H,10-18H2,1-4H3;2*5-7,16,19-21,24-25,29H,8-15,18H2,1-4H3;2*6-9,19-20,22,24-25,28H,10-18H2,1-5H3/t23-,24-;4*24-,25-/m00000/s1.

What are the key properties of (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile)?

(3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) has a molecular weight of 2321.24 g/mol, XLogP of 18.74, 45 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-1-[4-[(2-isocyanophenoxy)methyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one;bis((3S)-1-[(2S)-4-methyl-1-[4-[(4-methylphenoxy)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one);bis(3-[[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl]methoxy]benzonitrile) is sourced from PubChem (CID 160596254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).