[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C27H27N3O7 — CID 58960529

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 58960529) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 58960529
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: CC[C@@]1(OC(=O)CNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C27H27N3O7/c1-5-27(36-21(31)12-28-25(34)37-26(2,3)4)18-11-20-22-16(10-15-8-6-7-9-19(15)29-22)13-30(20)23(32)17(18)14-35-24(27)33/h6-11H,5,12-14H2,1-4H3,(H,28,34)/t27-/m0/s1
• InChIKey: ZZNVGPVJEIZGTL-MHZLTWQESA-N
• XLogP: 3.16
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 58960529) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC[C@@]1(OC(=O)CNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is ZZNVGPVJEIZGTL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27N3O7/c1-5-27(36-21(31)12-28-25(34)37-26(2,3)4)18-11-20-22-16(10-15-8-6-7-9-19(15)29-22)13-30(20)23(32)17(18)14-35-24(27)33/h6-11H,5,12-14H2,1-4H3,(H,28,34)/t27-/m0/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 505.53 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 58960529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).