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

C22H40N4O6 — CID 100928748

IUPACmethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CN1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)OC)CC1
InChIInChI=1S/C22H40N4O6/c1-15(2)11-17(21(29)31-5)23-19(27)13-25-7-9-26(10-8-25)14-20(28)24-18(12-16(3)4)22(30)32-6/h15-18H,7-14H2,1-6H3,(H,23,27)(H,24,28)/t17-,18-/m0/s1
InChIKeyXTXZWIXLEZXIQA-ROUUACIJSA-N
MW456.58 g/mol
LogP0.01
Rot. Bonds12

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

methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 100928748) has the molecular formula C22H40N4O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylpentanoate
PubChem CID100928748
Molecular FormulaC22H40N4O6
Molecular Weight456.58 g/mol
Exact Mass456.29
IUPAC Namemethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CN1CCN(CC(=O)N[C@@H](CC(C)C)C(=O)OC)CC1
InChIInChI=1S/C22H40N4O6/c1-15(2)11-17(21(29)31-5)23-19(27)13-25-7-9-26(10-8-25)14-20(28)24-18(12-16(3)4)22(30)32-6/h15-18H,7-14H2,1-6H3,(H,23,27)(H,24,28)/t17-,18-/m0/s1
InChIKeyXTXZWIXLEZXIQA-ROUUACIJSA-N
XLogP0.01
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylpentanoate with MolForge

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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]piperazin-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]piperazin-1-yl]acetyl]amino]-4-methylpentanoate (CID 100928748) is methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]piperazin-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]piperazin-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]piperazin-1-yl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CN1CCN(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]piperazin-1-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is XTXZWIXLEZXIQA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H40N4O6/c1-15(2)11-17(21(29)31-5)23-19(27)13-25-7-9-26(10-8-25)14-20(28)24-18(12-16(3)4)22(30)32-6/h15-18H,7-14H2,1-6H3,(H,23,27)(H,24,28)/t17-,18-/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]piperazin-1-yl]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 456.58 g/mol, XLogP of 0.01, 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]piperazin-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 100928748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).