[(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate

C35H36N4O6 — CID 123467414

About [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate

[(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate (PubChem CID 123467414) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate
• PubChem CID: 123467414
• Molecular Formula: C35H36N4O6
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.26
• IUPAC Name: [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate
• SMILES: CC[C@@]1(OC(=O)[C@@H](N)Cc2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC=NOC(C)(C)C)cccc3nc2-1
• InChI: InChI=1S/C35H36N4O6/c1-5-35(44-32(41)27(36)16-21-10-7-6-8-11-21)26-18-29-30-23(19-39(29)31(40)25(26)20-43-33(35)42)17-24-22(12-9-13-28(24)38-30)14-15-37-45-34(2,3)4/h6-13,15,17-18,27H,5,14,16,19-20,36H2,1-4H3/t27-,35-/m0/s1
• InChIKey: KYONCZYIPOODHH-UXCMTWRGSA-N
• XLogP: 4.54
• TPSA: 135.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate?

The IUPAC name of [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate (CID 123467414) is [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate.

What is the SMILES notation for [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate?

The canonical SMILES for [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate is CC[C@@]1(OC(=O)[C@@H](N)Cc2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC=NOC(C)(C)C)cccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate?

The InChIKey is KYONCZYIPOODHH-UXCMTWRGSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-5-35(44-32(41)27(36)16-21-10-7-6-8-11-21)26-18-29-30-23(19-39(29)31(40)25(26)20-43-33(35)42)17-24-22(12-9-13-28(24)38-30)14-15-37-45-34(2,3)4/h6-13,15,17-18,27H,5,14,16,19-20,36H2,1-4H3/t27-,35-/m0/s1.

What are the key properties of [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate?

[(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate has a molecular weight of 608.70 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-8-[2-[(2-methylpropan-2-yl)oxyimino]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] (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 123467414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).