[(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate

C33H38N4O8 — CID 163813652

About [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate

[(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate (PubChem CID 163813652) has the molecular formula C33H38N4O8 and a molecular weight of 618.69 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate
• PubChem CID: 163813652
• Molecular Formula: C33H38N4O8
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.27
• IUPAC Name: [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate
• SMILES: CCc1c2c(nc3ccc(OC(=O)CC(=O)NC(CCCCNC)C(C)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C33H38N4O8/c1-5-20-21-13-19(45-29(40)15-28(39)35-25(18(3)38)9-7-8-12-34-4)10-11-26(21)36-30-22(20)16-37-27(30)14-24-23(31(37)41)17-44-32(42)33(24,43)6-2/h10-11,13-14,25,34,43H,5-9,12,15-17H2,1-4H3,(H,35,39)/t25?,33-/m0/s1
• InChIKey: NPLGQWUIPQKEDA-ZEWJHAJUSA-N
• XLogP: 2.40
• TPSA: 165.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate?

The IUPAC name of [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate (CID 163813652) is [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate?

The canonical SMILES for [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate is CCc1c2c(nc3ccc(OC(=O)CC(=O)NC(CCCCNC)C(C)=O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate?

The InChIKey is NPLGQWUIPQKEDA-ZEWJHAJUSA-N. The full InChI is InChI=1S/C33H38N4O8/c1-5-20-21-13-19(45-29(40)15-28(39)35-25(18(3)38)9-7-8-12-34-4)10-11-26(21)36-30-22(20)16-37-27(30)14-24-23(31(37)41)17-44-32(42)33(24,43)6-2/h10-11,13-14,25,34,43H,5-9,12,15-17H2,1-4H3,(H,35,39)/t25?,33-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate?

[(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate has a molecular weight of 618.69 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-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-7-yl] 3-[[7-(methylamino)-2-oxoheptan-3-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 163813652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).