methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate

C28H41N3O7 — CID 177413014

About methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate

methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate (PubChem CID 177413014) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate
• PubChem CID: 177413014
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate
• SMILES: COC(=O)[C@@H]1CC/C=C\CCOc2ccc(cc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1
• InChI: InChI=1S/C28H41N3O7/c1-18(2)23-25(33)29-21(26(34)36-6)11-9-7-8-10-16-37-20-14-12-19(13-15-20)17-22(24(32)31-23)30-27(35)38-28(3,4)5/h7-8,12-15,18,21-23H,9-11,16-17H2,1-6H3,(H,29,33)(H,30,35)(H,31,32)/b8-7-/t21-,22-,23-/m0/s1
• InChIKey: JAJFYLXUHDFCJN-KHLOPQRCSA-N
• XLogP: 3.04
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate?

The IUPAC name of methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate (CID 177413014) is methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate.

What is the SMILES notation for methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate?

The canonical SMILES for methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate is COC(=O)[C@@H]1CC/C=C\CCOc2ccc(cc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1.

What is the InChIKey of methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate?

The InChIKey is JAJFYLXUHDFCJN-KHLOPQRCSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-18(2)23-25(33)29-21(26(34)36-6)11-9-7-8-10-16-37-20-14-12-19(13-15-20)17-22(24(32)31-23)30-27(35)38-28(3,4)5/h7-8,12-15,18,21-23H,9-11,16-17H2,1-6H3,(H,29,33)(H,30,35)(H,31,32)/b8-7-/t21-,22-,23-/m0/s1.

What are the key properties of methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate?

methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate is sourced from PubChem (CID 177413014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).