methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate

C20H36N4O6 — CID 7643290

IUPACmethyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCN(C(=O)N[C@@H](CC(C)C)C(=O)OC)CC1
InChIInChI=1S/C20H36N4O6/c1-13(2)11-15(17(25)29-5)21-19(27)23-7-9-24(10-8-23)20(28)22-16(12-14(3)4)18(26)30-6/h13-16H,7-12H2,1-6H3,(H,21,27)(H,22,28)/t15-,16-/m0/s1
InChIKeyMGYIOASIVWQLEQ-HOTGVXAUSA-N
MW428.53 g/mol
LogP1.20
Rot. Bonds8

About methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate (PubChem CID 7643290) has the molecular formula C20H36N4O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
PubChem CID7643290
Molecular FormulaC20H36N4O6
Molecular Weight428.53 g/mol
Exact Mass428.26
IUPAC Namemethyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCN(C(=O)N[C@@H](CC(C)C)C(=O)OC)CC1
InChIInChI=1S/C20H36N4O6/c1-13(2)11-15(17(25)29-5)21-19(27)23-7-9-24(10-8-23)20(28)22-16(12-14(3)4)18(26)30-6/h13-16H,7-12H2,1-6H3,(H,21,27)(H,22,28)/t15-,16-/m0/s1
InChIKeyMGYIOASIVWQLEQ-HOTGVXAUSA-N
XLogP1.20
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate (CID 7643290) is methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)N1CCN(C(=O)N[C@@H](CC(C)C)C(=O)OC)CC1.
What is the InChIKey of methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
The InChIKey is MGYIOASIVWQLEQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H36N4O6/c1-13(2)11-15(17(25)29-5)21-19(27)23-7-9-24(10-8-23)20(28)22-16(12-14(3)4)18(26)30-6/h13-16H,7-12H2,1-6H3,(H,21,27)(H,22,28)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate has a molecular weight of 428.53 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7643290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).