4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate

C31H34N4O8 — CID 176554457

IUPAC4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate
SMILESCC[C@@]1(OC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1
InChIInChI=1S/C31H34N4O8/c1-6-31(43-29(39)34-11-9-33(10-12-34)28(38)42-30(2,3)4)22-15-24-25-19(13-18-14-20(40-5)7-8-23(18)32-25)16-35(24)26(36)21(22)17-41-27(31)37/h7-8,13-15H,6,9-12,16-17H2,1-5H3/t31-/m0/s1
InChIKeyLNRHBXXYKLUUNF-HKBQPEDESA-N
MW590.63 g/mol
LogP3.79
Rot. Bonds3

About 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate (PubChem CID 176554457) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate
PubChem CID176554457
Molecular FormulaC31H34N4O8
Molecular Weight590.63 g/mol
Exact Mass590.24
IUPAC Name4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate
SMILESCC[C@@]1(OC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1
InChIInChI=1S/C31H34N4O8/c1-6-31(43-29(39)34-11-9-33(10-12-34)28(38)42-30(2,3)4)22-15-24-25-19(13-18-14-20(40-5)7-8-23(18)32-25)16-35(24)26(36)21(22)17-41-27(31)37/h7-8,13-15H,6,9-12,16-17H2,1-5H3/t31-/m0/s1
InChIKeyLNRHBXXYKLUUNF-HKBQPEDESA-N
XLogP3.79
TPSA129.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

[(19S)-19-benzoyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] benzoate
CID 11284544
[(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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58960529
[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] pentanoate
CID 118246578
4-O-tert-butyl 1-O-[(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] 2-aminobutanedioate
CID 58041479
(19S)-19-ethyl-19-hydroxy-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 162645726
[(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] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
CID 163807373
ethane;[(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] 2,3,4,5,6-pentamethylbenzoate
CID 91274524
[(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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69412201
[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanoate
CID 176800383
(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) (2S)-2-aminopropanoate
CID 174382040
(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(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
CID 14680462
[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 146609326

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate (CID 176554457) is 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate is CC[C@@]1(OC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate?
The InChIKey is LNRHBXXYKLUUNF-HKBQPEDESA-N. The full InChI is InChI=1S/C31H34N4O8/c1-6-31(43-29(39)34-11-9-33(10-12-34)28(38)42-30(2,3)4)22-15-24-25-19(13-18-14-20(40-5)7-8-23(18)32-25)16-35(24)26(36)21(22)17-41-27(31)37/h7-8,13-15H,6,9-12,16-17H2,1-5H3/t31-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate has a molecular weight of 590.63 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(19S)-19-ethyl-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 176554457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).