[(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate

C30H33N5O7 — CID 15594197

About [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate

[(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate (PubChem CID 15594197) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 g/mol. Its IUPAC name is [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
• PubChem CID: 15594197
• Molecular Formula: C30H33N5O7
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.24
• IUPAC Name: [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC(=O)N4CCN(CC(=O)NC(C)C)CC4)cccc3nc2-1
• InChI: InChI=1S/C30H33N5O7/c1-4-30(40)21-13-23-26-18(14-35(23)27(37)20(21)16-41-28(30)38)12-19-22(32-26)6-5-7-24(19)42-29(39)34-10-8-33(9-11-34)15-25(36)31-17(2)3/h5-7,12-13,17,40H,4,8-11,14-16H2,1-3H3,(H,31,36)/t30-/m0/s1
• InChIKey: YYOUDRVBHUIMPM-PMERELPUSA-N
• XLogP: 1.72
• TPSA: 143.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate?

The IUPAC name of [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate (CID 15594197) is [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate.

What is the SMILES notation for [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate?

The canonical SMILES for [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC(=O)N4CCN(CC(=O)NC(C)C)CC4)cccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate?

The InChIKey is YYOUDRVBHUIMPM-PMERELPUSA-N. The full InChI is InChI=1S/C30H33N5O7/c1-4-30(40)21-13-23-26-18(14-35(23)27(37)20(21)16-41-28(30)38)12-19-22(32-26)6-5-7-24(19)42-29(39)34-10-8-33(9-11-34)15-25(36)31-17(2)3/h5-7,12-13,17,40H,4,8-11,14-16H2,1-3H3,(H,31,36)/t30-/m0/s1.

What are the key properties of [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate?

[(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 575.62 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-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-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 15594197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).