[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate

C28H30N4O6 — CID 46781527

About [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate

[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate (PubChem CID 46781527) has the molecular formula C28H30N4O6 and a molecular weight of 521.59 g/mol. Its IUPAC name is [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate
• PubChem CID: 46781527
• Molecular Formula: C28H30N4O6
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate
• SMILES: [2H]C([2H])([2H])Cc1c2c(nc3ccc(OC(=O)N4CCC(N)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1/i1D3
• InChIKey: APWFTHDYKJHNEV-TVECXBKPSA-N
• XLogP: 2.56
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate?

The IUPAC name of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate (CID 46781527) is [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate.

What is the SMILES notation for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate?

The canonical SMILES for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate is [2H]C([2H])([2H])Cc1c2c(nc3ccc(OC(=O)N4CCC(N)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate?

The InChIKey is APWFTHDYKJHNEV-TVECXBKPSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1/i1D3.

What are the key properties of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate?

[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-10-(2,2,2-trideuterioethyl)-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] 4-aminopiperidine-1-carboxylate is sourced from PubChem (CID 46781527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).