2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide

C45H77N9O5 — CID 172611741

About 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide

2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide (PubChem CID 172611741) has the molecular formula C45H77N9O5 and a molecular weight of 824.17 g/mol. Its IUPAC name is 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide
• PubChem CID: 172611741
• Molecular Formula: C45H77N9O5
• Molecular Weight: 824.17 g/mol
• Exact Mass: 823.60
• IUPAC Name: 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide
• SMILES: CC(C)CC1C(=O)N([C@@H](CC(C)C(C)CC2C(=O)N([C@@H](CC(C)C)C(=O)N3CCC(Cc4nccn4C)CC3)CCN2C)C(=O)N2CCC(CC(N)=O)CC2)CCN1C
• InChI: InChI=1S/C45H77N9O5/c1-30(2)24-36-44(58)54(23-20-48(36)7)39(43(57)52-15-10-34(11-16-52)28-40(46)55)27-33(6)32(5)26-37-45(59)53(22-21-49(37)8)38(25-31(3)4)42(56)51-17-12-35(13-18-51)29-41-47-14-19-50(41)9/h14,19,30-39H,10-13,15-18,20-29H2,1-9H3,(H2,46,55)/t32?,33?,36?,37?,38-,39-/m0/s1
• InChIKey: QXGFMXZLYXZUOX-GSKHNRPCSA-N
• XLogP: 3.48
• TPSA: 148.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	824.17
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide (CID 172611741) is 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide is CC(C)CC1C(=O)N([C@@H](CC(C)C(C)CC2C(=O)N([C@@H](CC(C)C)C(=O)N3CCC(Cc4nccn4C)CC3)CCN2C)C(=O)N2CCC(CC(N)=O)CC2)CCN1C.

What is the InChIKey of 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide?

The InChIKey is QXGFMXZLYXZUOX-GSKHNRPCSA-N. The full InChI is InChI=1S/C45H77N9O5/c1-30(2)24-36-44(58)54(23-20-48(36)7)39(43(57)52-15-10-34(11-16-52)28-40(46)55)27-33(6)32(5)26-37-45(59)53(22-21-49(37)8)38(25-31(3)4)42(56)51-17-12-35(13-18-51)29-41-47-14-19-50(41)9/h14,19,30-39H,10-13,15-18,20-29H2,1-9H3,(H2,46,55)/t32?,33?,36?,37?,38-,39-/m0/s1.

What are the key properties of 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide?

2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide has a molecular weight of 824.17 g/mol, XLogP of 3.48, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-4,5-dimethyl-6-[1-methyl-4-[(2S)-4-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]-3-oxopiperazin-2-yl]-2-[4-methyl-3-(2-methylpropyl)-2-oxopiperazin-1-yl]hexanoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 172611741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).