methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate

C17H26N2O7 — CID 102446174

IUPACmethyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)CC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C17H26N2O7/c1-17(2,3)26-16(23)19-11-8-6-5-7-9-13(20)25-10-12(15(22)24-4)18-14(11)21/h5-6,11-12H,7-10H2,1-4H3,(H,18,21)(H,19,23)/b6-5+/t11-,12-/m0/s1
InChIKeyGQXICISXTQOAAB-WTIVYXKASA-N
MW370.40 g/mol
LogP0.82
Rot. Bonds2

About methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate

methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate (PubChem CID 102446174) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
PubChem CID102446174
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Namemethyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)CC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C17H26N2O7/c1-17(2,3)26-16(23)19-11-8-6-5-7-9-13(20)25-10-12(15(22)24-4)18-14(11)21/h5-6,11-12H,7-10H2,1-4H3,(H,18,21)(H,19,23)/b6-5+/t11-,12-/m0/s1
InChIKeyGQXICISXTQOAAB-WTIVYXKASA-N
XLogP0.82
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?
The IUPAC name of methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate (CID 102446174) is methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate.
What is the SMILES notation for methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?
The canonical SMILES for methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate is COC(=O)[C@@H]1COC(=O)CC/C=C/C[C@H](NC(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?
The InChIKey is GQXICISXTQOAAB-WTIVYXKASA-N. The full InChI is InChI=1S/C17H26N2O7/c1-17(2,3)26-16(23)19-11-8-6-5-7-9-13(20)25-10-12(15(22)24-4)18-14(11)21/h5-6,11-12H,7-10H2,1-4H3,(H,18,21)(H,19,23)/b6-5+/t11-,12-/m0/s1.
What are the key properties of methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate?
methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate is sourced from PubChem (CID 102446174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).