[(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate

C29H30N4O5 — CID 21054583

IUPAC[(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCC(C)(C)C)C=N3
InChIInChI=1S/C29H30N4O5/c1-6-29(38-16(2)34)19-12-22-24-17(13-33(22)26(35)18(19)14-37-27(29)36)25-23-20(8-7-9-21(23)31-24)30-15-32(25)11-10-28(3,4)5/h7-9,12,15H,6,10-11,13-14H2,1-5H3/t29-/m0/s1
InChIKeyCFFVKZLCVXMJQU-LJAQVGFWSA-N
MW514.58 g/mol
LogP4.57
Rot. Bonds4

About [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate

[(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate (PubChem CID 21054583) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate.

Molecular Properties

Compound Name[(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
PubChem CID21054583
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name[(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCC(C)(C)C)C=N3
InChIInChI=1S/C29H30N4O5/c1-6-29(38-16(2)34)19-12-22-24-17(13-33(22)26(35)18(19)14-37-27(29)36)25-23-20(8-7-9-21(23)31-24)30-15-32(25)11-10-28(3,4)5/h7-9,12,15H,6,10-11,13-14H2,1-5H3/t29-/m0/s1
InChIKeyCFFVKZLCVXMJQU-LJAQVGFWSA-N
XLogP4.57
TPSA103.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate with MolForge

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Related Compounds

[(10S)-10-ethyl-5,9-dioxo-23-(2-phenylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
CID 69034398
[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] 2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
CID 59650727
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-5-oxopentanoic acid
CID 10240375
[(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
CID 69035146
[(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
CID 69038854
10-ethyl-10-hydroxy-23-(2-morpholin-4-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaene-5,9-dione
CID 10289136
10-ethyl-10-hydroxy-23-[2-(4-methoxyphenyl)ethyl]-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaene-5,9-dione
CID 10289416
[(19R)-10,19-diethyl-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] acetate
CID 167261096
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride
CID 10197272
[(19S)-8-amino-10-[3-(dimethylamino)propylamino]-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] acetate;hydrochloride
CID 69033055
[(19S)-19-acetyloxy-10-chloro-19-ethyl-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] acetate
CID 101395910
[(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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-19-yl] acetate
CID 69034401

Frequently Asked Questions

What is the IUPAC name of [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?
The IUPAC name of [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate (CID 21054583) is [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate.
What is the SMILES notation for [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?
The canonical SMILES for [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate is CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCC(C)(C)C)C=N3.
What is the InChIKey of [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?
The InChIKey is CFFVKZLCVXMJQU-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-6-29(38-16(2)34)19-12-22-24-17(13-33(22)26(35)18(19)14-37-27(29)36)25-23-20(8-7-9-21(23)31-24)30-15-32(25)11-10-28(3,4)5/h7-9,12,15H,6,10-11,13-14H2,1-5H3/t29-/m0/s1.
What are the key properties of [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate?
[(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate has a molecular weight of 514.58 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate is sourced from PubChem (CID 21054583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).