1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide

C36H52ClN9O6 — CID 162649314

About 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide

1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide (PubChem CID 162649314) has the molecular formula C36H52ClN9O6 and a molecular weight of 742.32 g/mol. Its IUPAC name is 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
• PubChem CID: 162649314
• Molecular Formula: C36H52ClN9O6
• Molecular Weight: 742.32 g/mol
• Exact Mass: 741.37
• IUPAC Name: 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
• SMILES: CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C36H52ClN9O6/c1-35(2,3)22-41-30(48)19-27(43-34(52)46-17-13-23(14-18-46)31(49)44-28-21-38-15-16-39-28)33(51)42-26(11-12-29(47)45-36(4,5)6)32(50)40-20-24-9-7-8-10-25(24)37/h7-10,15-16,21,23,26-27H,11-14,17-20,22H2,1-6H3,(H,40,50)(H,41,48)(H,42,51)(H,43,52)(H,45,47)(H,39,44,49)/t26-,27-/m0/s1
• InChIKey: JXVSPEVSPJHTDE-SVBPBHIXSA-N
• XLogP: 2.91
• TPSA: 203.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.32
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?

The IUPAC name of 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide (CID 162649314) is 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide is CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)NCc1ccccc1Cl.

What is the InChIKey of 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?

The InChIKey is JXVSPEVSPJHTDE-SVBPBHIXSA-N. The full InChI is InChI=1S/C36H52ClN9O6/c1-35(2,3)22-41-30(48)19-27(43-34(52)46-17-13-23(14-18-46)31(49)44-28-21-38-15-16-39-28)33(51)42-26(11-12-29(47)45-36(4,5)6)32(50)40-20-24-9-7-8-10-25(24)37/h7-10,15-16,21,23,26-27H,11-14,17-20,22H2,1-6H3,(H,40,50)(H,41,48)(H,42,51)(H,43,52)(H,45,47)(H,39,44,49)/t26-,27-/m0/s1.

What are the key properties of 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?

1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide has a molecular weight of 742.32 g/mol, XLogP of 2.91, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 162649314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).