methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate

C23H41N3O6 — CID 164674770

IUPACmethyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(CC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H41N3O6/c1-15(2)12-18(21(29)31-6)26-20(28)17(13-16-10-8-7-9-11-16)25-19(27)14-24-22(30)32-23(3,4)5/h15-18H,7-14H2,1-6H3,(H,24,30)(H,25,27)(H,26,28)/t17?,18-/m0/s1
InChIKeyVNGHXQBGLXTGOE-ZVAWYAOSSA-N
MW455.60 g/mol
LogP2.67
Rot. Bonds10

About methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate (PubChem CID 164674770) has the molecular formula C23H41N3O6 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate
PubChem CID164674770
Molecular FormulaC23H41N3O6
Molecular Weight455.60 g/mol
Exact Mass455.30
IUPAC Namemethyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(CC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H41N3O6/c1-15(2)12-18(21(29)31-6)26-20(28)17(13-16-10-8-7-9-11-16)25-19(27)14-24-22(30)32-23(3,4)5/h15-18H,7-14H2,1-6H3,(H,24,30)(H,25,27)(H,26,28)/t17?,18-/m0/s1
InChIKeyVNGHXQBGLXTGOE-ZVAWYAOSSA-N
XLogP2.67
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate (CID 164674770) is methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(CC1CCCCC1)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate?
The InChIKey is VNGHXQBGLXTGOE-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H41N3O6/c1-15(2)12-18(21(29)31-6)26-20(28)17(13-16-10-8-7-9-11-16)25-19(27)14-24-22(30)32-23(3,4)5/h15-18H,7-14H2,1-6H3,(H,24,30)(H,25,27)(H,26,28)/t17?,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate has a molecular weight of 455.60 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 164674770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).