[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate

C29H31N3O8 — CID 176800383

About [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate

[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate (PubChem CID 176800383) has the molecular formula C29H31N3O8 and a molecular weight of 549.58 g/mol. Its IUPAC name is [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate
• PubChem CID: 176800383
• Molecular Formula: C29H31N3O8
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.21
• IUPAC Name: [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate
• SMILES: CC[C@@]1(OC(=O)[C@H](C)NC(=O)COC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
• InChI: InChI=1S/C29H31N3O8/c1-6-29(40-26(36)15(2)30-23(34)14-39-28(3,4)5)20-11-22-24-17(9-16-10-18(33)7-8-21(16)31-24)12-32(22)25(35)19(20)13-38-27(29)37/h7-11,15,33H,6,12-14H2,1-5H3,(H,30,34)/t15-,29-/m0/s1
• InChIKey: YMTGQFWASBTVCI-WNNBVUDTSA-N
• XLogP: 2.66
• TPSA: 146.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate?

The IUPAC name of [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate (CID 176800383) is [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate.

What is the SMILES notation for [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate?

The canonical SMILES for [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate is CC[C@@]1(OC(=O)[C@H](C)NC(=O)COC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate?

The InChIKey is YMTGQFWASBTVCI-WNNBVUDTSA-N. The full InChI is InChI=1S/C29H31N3O8/c1-6-29(40-26(36)15(2)30-23(34)14-39-28(3,4)5)20-11-22-24-17(9-16-10-18(33)7-8-21(16)31-24)12-32(22)25(35)19(20)13-38-27(29)37/h7-11,15,33H,6,12-14H2,1-5H3,(H,30,34)/t15-,29-/m0/s1.

What are the key properties of [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate?

[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate has a molecular weight of 549.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate is sourced from PubChem (CID 176800383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).