methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate

C20H34N4O7 — CID 134826173

IUPACmethyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H34N4O7/c1-12(2)16(23-19(29)31-20(3,4)5)18(28)24-9-7-8-13(24)17(27)22-10-14(25)21-11-15(26)30-6/h12-13,16H,7-11H2,1-6H3,(H,21,25)(H,22,27)(H,23,29)/t13-,16-/m0/s1
InChIKeyNTZFWZKUFHBCOF-BBRMVZONSA-N
MW442.51 g/mol
LogP-0.07
Rot. Bonds8

About methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate (PubChem CID 134826173) has the molecular formula C20H34N4O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate
PubChem CID134826173
Molecular FormulaC20H34N4O7
Molecular Weight442.51 g/mol
Exact Mass442.24
IUPAC Namemethyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H34N4O7/c1-12(2)16(23-19(29)31-20(3,4)5)18(28)24-9-7-8-13(24)17(27)22-10-14(25)21-11-15(26)30-6/h12-13,16H,7-11H2,1-6H3,(H,21,25)(H,22,27)(H,23,29)/t13-,16-/m0/s1
InChIKeyNTZFWZKUFHBCOF-BBRMVZONSA-N
XLogP-0.07
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate (CID 134826173) is methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate?
The InChIKey is NTZFWZKUFHBCOF-BBRMVZONSA-N. The full InChI is InChI=1S/C20H34N4O7/c1-12(2)16(23-19(29)31-20(3,4)5)18(28)24-9-7-8-13(24)17(27)22-10-14(25)21-11-15(26)30-6/h12-13,16H,7-11H2,1-6H3,(H,21,25)(H,22,27)(H,23,29)/t13-,16-/m0/s1.
What are the key properties of methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate has a molecular weight of 442.51 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 134826173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).