methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate

C22H32N4O7 — CID 3141770

IUPACmethyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate
SMILESCCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C22H32N4O7/c1-5-14(2)19(21(30)32-4)26-20(29)15(3)25-18(28)12-23-17(27)11-24-22(31)33-13-16-9-7-6-8-10-16/h6-10,14-15,19H,5,11-13H2,1-4H3,(H,23,27)(H,24,31)(H,25,28)(H,26,29)
InChIKeyBKAVCXUIEPGPSX-UHFFFAOYSA-N
MW464.52 g/mol
LogP0.24
Rot. Bonds12

About methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate

methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate (PubChem CID 3141770) has the molecular formula C22H32N4O7 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate
PubChem CID3141770
Molecular FormulaC22H32N4O7
Molecular Weight464.52 g/mol
Exact Mass464.23
IUPAC Namemethyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate
SMILESCCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C22H32N4O7/c1-5-14(2)19(21(30)32-4)26-20(29)15(3)25-18(28)12-23-17(27)11-24-22(31)33-13-16-9-7-6-8-10-16/h6-10,14-15,19H,5,11-13H2,1-4H3,(H,23,27)(H,24,31)(H,25,28)(H,26,29)
InChIKeyBKAVCXUIEPGPSX-UHFFFAOYSA-N
XLogP0.24
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate (CID 3141770) is methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate is CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate?
The InChIKey is BKAVCXUIEPGPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O7/c1-5-14(2)19(21(30)32-4)26-20(29)15(3)25-18(28)12-23-17(27)11-24-22(31)33-13-16-9-7-6-8-10-16/h6-10,14-15,19H,5,11-13H2,1-4H3,(H,23,27)(H,24,31)(H,25,28)(H,26,29).
What are the key properties of methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate?
methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate has a molecular weight of 464.52 g/mol, XLogP of 0.24, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoylamino]pentanoate is sourced from PubChem (CID 3141770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).