methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate

C22H40N4O8 — CID 100928756

About methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 100928756) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
• PubChem CID: 100928756
• Molecular Formula: C22H40N4O8
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.28
• IUPAC Name: methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)C[N+]1([O-])CC[N+]([O-])(CC(=O)N[C@@H](CC(C)C)C(=O)OC)CC1
• InChI: InChI=1S/C22H40N4O8/c1-15(2)11-17(21(29)33-5)23-19(27)13-25(31)7-9-26(32,10-8-25)14-20(28)24-18(12-16(3)4)22(30)34-6/h15-18H,7-14H2,1-6H3,(H,23,27)(H,24,28)/t17-,18-,25?,26?/m0/s1
• InChIKey: VYCJDPVHKPSCDS-NNKNXWDPSA-N
• XLogP: 0.04
• TPSA: 156.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate (CID 100928756) is methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C[N+]1([O-])CC[N+]([O-])(CC(=O)N[C@@H](CC(C)C)C(=O)OC)CC1.

What is the InChIKey of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate?

The InChIKey is VYCJDPVHKPSCDS-NNKNXWDPSA-N. The full InChI is InChI=1S/C22H40N4O8/c1-15(2)11-17(21(29)33-5)23-19(27)13-25(31)7-9-26(32,10-8-25)14-20(28)24-18(12-16(3)4)22(30)34-6/h15-18H,7-14H2,1-6H3,(H,23,27)(H,24,28)/t17-,18-,25?,26?/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 488.58 g/mol, XLogP of 0.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 100928756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).