methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate

C20H36N4O8 — CID 100928755

IUPACmethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C[N+]1([O-])CC[N+]([O-])(CC(=O)N[C@H](C(=O)OC)C(C)C)CC1)C(C)C
InChIInChI=1S/C20H36N4O8/c1-13(2)17(19(27)31-5)21-15(25)11-23(29)7-9-24(30,10-8-23)12-16(26)22-18(14(3)4)20(28)32-6/h13-14,17-18H,7-12H2,1-6H3,(H,21,25)(H,22,26)/t17-,18-,23?,24?/m0/s1
InChIKeyBICCKUAYBIURQO-JSODFGIGSA-N
MW460.53 g/mol
LogP-0.74
Rot. Bonds10

About methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate (PubChem CID 100928755) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate
PubChem CID100928755
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Namemethyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C[N+]1([O-])CC[N+]([O-])(CC(=O)N[C@H](C(=O)OC)C(C)C)CC1)C(C)C
InChIInChI=1S/C20H36N4O8/c1-13(2)17(19(27)31-5)21-15(25)11-23(29)7-9-24(30,10-8-23)12-16(26)22-18(14(3)4)20(28)32-6/h13-14,17-18H,7-12H2,1-6H3,(H,21,25)(H,22,26)/t17-,18-,23?,24?/m0/s1
InChIKeyBICCKUAYBIURQO-JSODFGIGSA-N
XLogP-0.74
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate (CID 100928755) is methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C[N+]1([O-])CC[N+]([O-])(CC(=O)N[C@H](C(=O)OC)C(C)C)CC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate?
The InChIKey is BICCKUAYBIURQO-JSODFGIGSA-N. The full InChI is InChI=1S/C20H36N4O8/c1-13(2)17(19(27)31-5)21-15(25)11-23(29)7-9-24(30,10-8-23)12-16(26)22-18(14(3)4)20(28)32-6/h13-14,17-18H,7-12H2,1-6H3,(H,21,25)(H,22,26)/t17-,18-,23?,24?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[4-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate has a molecular weight of 460.53 g/mol, XLogP of -0.74, 10 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-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 100928755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).