methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate

C20H36N4O7 — CID 134825282

IUPACmethyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C20H36N4O7/c1-11(2)15(24-19(29)31-20(5,6)7)17(27)22-9-13(25)21-10-14(26)23-16(12(3)4)18(28)30-8/h11-12,15-16H,9-10H2,1-8H3,(H,21,25)(H,22,27)(H,23,26)(H,24,29)/t15-,16-/m0/s1
InChIKeyUJLFDWHPPYJRJR-HOTGVXAUSA-N
MW444.53 g/mol
LogP0.08
Rot. Bonds10

About methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate (PubChem CID 134825282) has the molecular formula C20H36N4O7 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate
PubChem CID134825282
Molecular FormulaC20H36N4O7
Molecular Weight444.53 g/mol
Exact Mass444.26
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C20H36N4O7/c1-11(2)15(24-19(29)31-20(5,6)7)17(27)22-9-13(25)21-10-14(26)23-16(12(3)4)18(28)30-8/h11-12,15-16H,9-10H2,1-8H3,(H,21,25)(H,22,27)(H,23,26)(H,24,29)/t15-,16-/m0/s1
InChIKeyUJLFDWHPPYJRJR-HOTGVXAUSA-N
XLogP0.08
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate (CID 134825282) is methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate is COC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate?
The InChIKey is UJLFDWHPPYJRJR-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H36N4O7/c1-11(2)15(24-19(29)31-20(5,6)7)17(27)22-9-13(25)21-10-14(26)23-16(12(3)4)18(28)30-8/h11-12,15-16H,9-10H2,1-8H3,(H,21,25)(H,22,27)(H,23,26)(H,24,29)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate has a molecular weight of 444.53 g/mol, XLogP of 0.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 134825282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).