5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate

C30H32N2O6 — CID 158482655

IUPAC5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate
SMILESCC[C@@]1(OC(=O)CCCC(=O)OC(C)(C)C)C(=O)CCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C30H32N2O6/c1-5-30(38-26(35)12-8-11-25(34)37-29(2,3)4)21-16-23-27-19(15-18-9-6-7-10-22(18)31-27)17-32(23)28(36)20(21)13-14-24(30)33/h6-7,9-10,15-16H,5,8,11-14,17H2,1-4H3/t30-/m0/s1
InChIKeyHHSANPHJRJBUON-PMERELPUSA-N
MW516.59 g/mol
LogP4.60
Rot. Bonds6

About 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate

5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate (PubChem CID 158482655) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate
PubChem CID158482655
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate
SMILESCC[C@@]1(OC(=O)CCCC(=O)OC(C)(C)C)C(=O)CCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C30H32N2O6/c1-5-30(38-26(35)12-8-11-25(34)37-29(2,3)4)21-16-23-27-19(15-18-9-6-7-10-22(18)31-27)17-32(23)28(36)20(21)13-14-24(30)33/h6-7,9-10,15-16H,5,8,11-14,17H2,1-4H3/t30-/m0/s1
InChIKeyHHSANPHJRJBUON-PMERELPUSA-N
XLogP4.60
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate with MolForge

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Related Compounds

[(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-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-bromobutanoate
CID 16662974
[(19S)-19-ethyl-14,18-dioxo-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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 157305083
[(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
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(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) butanedioate
CID 175355301
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-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-acetamidoacetate
CID 11719289
[(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-[2-[[(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]oxy]-2-oxoethoxy]ethoxy]acetate
CID 10463223
[(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
[(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
(Z)-4-[[2-[(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)oxy]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 25050421
[(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-[[2-(methylamino)acetyl]amino]acetyl]amino]acetate
CID 58960513

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate (CID 158482655) is 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate is CC[C@@]1(OC(=O)CCCC(=O)OC(C)(C)C)C(=O)CCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate?
The InChIKey is HHSANPHJRJBUON-PMERELPUSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-5-30(38-26(35)12-8-11-25(34)37-29(2,3)4)21-16-23-27-19(15-18-9-6-7-10-22(18)31-27)17-32(23)28(36)20(21)13-14-24(30)33/h6-7,9-10,15-16H,5,8,11-14,17H2,1-4H3/t30-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate?
5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate has a molecular weight of 516.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-[(19S)-19-ethyl-14,18-dioxo-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] pentanedioate is sourced from PubChem (CID 158482655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).