methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate

C18H29N3O6 — CID 144570683

IUPACmethyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate
SMILESC=CCC(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H29N3O6/c1-6-8-12(16(24)26-5)20-15(23)13-9-7-10-21(13)14(22)11-19-17(25)27-18(2,3)4/h6,12-13H,1,7-11H2,2-5H3,(H,19,25)(H,20,23)
InChIKeyFAAZXFBUMINBGC-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.74
Rot. Bonds7

About methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate

methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate (PubChem CID 144570683) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate
PubChem CID144570683
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Namemethyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate
SMILESC=CCC(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H29N3O6/c1-6-8-12(16(24)26-5)20-15(23)13-9-7-10-21(13)14(22)11-19-17(25)27-18(2,3)4/h6,12-13H,1,7-11H2,2-5H3,(H,19,25)(H,20,23)
InChIKeyFAAZXFBUMINBGC-UHFFFAOYSA-N
XLogP0.74
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate?
The IUPAC name of methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate (CID 144570683) is methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate.
What is the SMILES notation for methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate?
The canonical SMILES for methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate is C=CCC(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate?
The InChIKey is FAAZXFBUMINBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6/c1-6-8-12(16(24)26-5)20-15(23)13-9-7-10-21(13)14(22)11-19-17(25)27-18(2,3)4/h6,12-13H,1,7-11H2,2-5H3,(H,19,25)(H,20,23).
What are the key properties of methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate?
methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate has a molecular weight of 383.45 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoate is sourced from PubChem (CID 144570683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).