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

C42H76N8O11 — CID 102228235

IUPACmethyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C42H76N8O11/c1-21(2)25(43-34(56)40(14,15)48-31(53)27(23(5)6)45-36(58)42(18,19)50-37(59)61-38(9,10)11)29(51)47-39(12,13)33(55)44-26(22(3)4)30(52)49-41(16,17)35(57)46-28(24(7)8)32(54)60-20/h21-28H,1-20H3,(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,47,51)(H,48,53)(H,49,52)(H,50,59)/t25-,26-,27-,28-/m0/s1
InChIKeyBXHWAOWBFJAGMV-LJWNLINESA-N
MW869.11 g/mol
LogP1.71
Rot. Bonds20

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

methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate (PubChem CID 102228235) has the molecular formula C42H76N8O11 and a molecular weight of 869.11 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate
PubChem CID102228235
Molecular FormulaC42H76N8O11
Molecular Weight869.11 g/mol
Exact Mass868.56
IUPAC Namemethyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C42H76N8O11/c1-21(2)25(43-34(56)40(14,15)48-31(53)27(23(5)6)45-36(58)42(18,19)50-37(59)61-38(9,10)11)29(51)47-39(12,13)33(55)44-26(22(3)4)30(52)49-41(16,17)35(57)46-28(24(7)8)32(54)60-20/h21-28H,1-20H3,(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,47,51)(H,48,53)(H,49,52)(H,50,59)/t25-,26-,27-,28-/m0/s1
InChIKeyBXHWAOWBFJAGMV-LJWNLINESA-N
XLogP1.71
TPSA268.33 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.11
LogP ≤ 51.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate (CID 102228235) is methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate?
The InChIKey is BXHWAOWBFJAGMV-LJWNLINESA-N. The full InChI is InChI=1S/C42H76N8O11/c1-21(2)25(43-34(56)40(14,15)48-31(53)27(23(5)6)45-36(58)42(18,19)50-37(59)61-38(9,10)11)29(51)47-39(12,13)33(55)44-26(22(3)4)30(52)49-41(16,17)35(57)46-28(24(7)8)32(54)60-20/h21-28H,1-20H3,(H,43,56)(H,44,55)(H,45,58)(H,46,57)(H,47,51)(H,48,53)(H,49,52)(H,50,59)/t25-,26-,27-,28-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate has a molecular weight of 869.11 g/mol, XLogP of 1.71, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 102228235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).