[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate

C36H35N3O8 — CID 118593585

About [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate

[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate (PubChem CID 118593585) has the molecular formula C36H35N3O8 and a molecular weight of 637.69 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate
• PubChem CID: 118593585
• Molecular Formula: C36H35N3O8
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.24
• IUPAC Name: [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCC(=O)NC(Cc1ccccc1)C(C)=O
• InChI: InChI=1S/C36H35N3O8/c1-4-23-24-16-22(41)11-12-28(24)38-33-25(23)18-39-30(33)17-27-26(34(39)44)19-46-35(45)36(27,5-2)47-32(43)14-13-31(42)37-29(20(3)40)15-21-9-7-6-8-10-21/h6-12,16-17,29,41H,4-5,13-15,18-19H2,1-3H3,(H,37,42)/t29?,36-/m0/s1
• InChIKey: GESWURSOLWYWHY-RDFKHQOOSA-N
• XLogP: 4.00
• TPSA: 153.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate?

The IUPAC name of [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate (CID 118593585) is [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate?

The canonical SMILES for [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCC(=O)NC(Cc1ccccc1)C(C)=O.

What is the InChIKey of [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate?

The InChIKey is GESWURSOLWYWHY-RDFKHQOOSA-N. The full InChI is InChI=1S/C36H35N3O8/c1-4-23-24-16-22(41)11-12-28(24)38-33-25(23)18-39-30(33)17-27-26(34(39)44)19-46-35(45)36(27,5-2)47-32(43)14-13-31(42)37-29(20(3)40)15-21-9-7-6-8-10-21/h6-12,16-17,29,41H,4-5,13-15,18-19H2,1-3H3,(H,37,42)/t29?,36-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate?

[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate has a molecular weight of 637.69 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate is sourced from PubChem (CID 118593585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).