[(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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate

C35H43N5O11 — CID 139375904

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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate

[(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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate (PubChem CID 139375904) has the molecular formula C35H43N5O11 and a molecular weight of 709.75 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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate.

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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate
• PubChem CID: 139375904
• Molecular Formula: C35H43N5O11
• Molecular Weight: 709.75 g/mol
• Exact Mass: 709.30
• 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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate
• SMILES: CC[C@@]1(OC(=O)[C@H](C)NC(=O)CCNC(=O)OCC(OC(N)CO)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C35H43N5O11/c1-6-35(51-31(44)19(2)38-27(42)11-12-37-33(46)48-18-28(49-26(36)16-41)50-34(3,4)5)23-14-25-29-21(13-20-9-7-8-10-24(20)39-29)15-40(25)30(43)22(23)17-47-32(35)45/h7-10,13-14,19,26,28,41H,6,11-12,15-18,36H2,1-5H3,(H,37,46)(H,38,42)/t19-,26?,28?,35-/m0/s1
• InChIKey: BDCJMNLMOQXEMN-PNFOLPFLSA-N
• XLogP: 1.69
• TPSA: 219.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.75
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate?

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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate (CID 139375904) 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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate.

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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate?

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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate is CC[C@@]1(OC(=O)[C@H](C)NC(=O)CCNC(=O)OCC(OC(N)CO)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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate?

The InChIKey is BDCJMNLMOQXEMN-PNFOLPFLSA-N. The full InChI is InChI=1S/C35H43N5O11/c1-6-35(51-31(44)19(2)38-27(42)11-12-37-33(46)48-18-28(49-26(36)16-41)50-34(3,4)5)23-14-25-29-21(13-20-9-7-8-10-24(20)39-29)15-40(25)30(43)22(23)17-47-32(35)45/h7-10,13-14,19,26,28,41H,6,11-12,15-18,36H2,1-5H3,(H,37,46)(H,38,42)/t19-,26?,28?,35-/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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate?

[(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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate has a molecular weight of 709.75 g/mol, XLogP of 1.69, 13 rotatable bonds, 4 hydrogen bond donors, and 14 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] (2S)-2-[3-[[2-(1-amino-2-hydroxyethoxy)-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoylamino]propanoate is sourced from PubChem (CID 139375904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).