3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C54H44N6O15 — CID 157089604

About 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 157089604) has the molecular formula C54H44N6O15 and a molecular weight of 1016.97 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
• PubChem CID: 157089604
• Molecular Formula: C54H44N6O15
• Molecular Weight: 1016.97 g/mol
• Exact Mass: 1016.29
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CCN2C(=O)C=CC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O=C(O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C27H21N3O7.C20H16N2O4.C7H7NO4/c1-2-27(37-23(33)9-10-29-21(31)7-8-22(29)32)18-12-20-24-16(11-15-5-3-4-6-19(15)28-24)13-30(20)25(34)17(18)14-36-26(27)35;1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24;9-5-1-2-6(10)8(5)4-3-7(11)12/h3-8,11-12H,2,9-10,13-14H2,1H3;3-8,25H,2,9-10H2,1H3;1-2H,3-4H2,(H,11,12)/t27-;20-;/m00./s1
• InChIKey: AEMWMGOHBRJCTO-IYJRLYOYSA-N
• XLogP: 3.41
• TPSA: 280.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.97
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 157089604) is 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CCN2C(=O)C=CC2=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O=C(O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The InChIKey is AEMWMGOHBRJCTO-IYJRLYOYSA-N. The full InChI is InChI=1S/C27H21N3O7.C20H16N2O4.C7H7NO4/c1-2-27(37-23(33)9-10-29-21(31)7-8-22(29)32)18-12-20-24-16(11-15-5-3-4-6-19(15)28-24)13-30(20)25(34)17(18)14-36-26(27)35;1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24;9-5-1-2-6(10)8(5)4-3-7(11)12/h3-8,11-12H,2,9-10,13-14H2,1H3;3-8,25H,2,9-10H2,1H3;1-2H,3-4H2,(H,11,12)/t27-;20-;/m00./s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 1016.97 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(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] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 157089604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).