(19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C29H33GeN5O4 — CID 25262799

IUPAC(19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Ge](C)(C)CCCn1cncn1
InChIInChI=1S/C29H33GeN5O4/c1-4-29(38)23-14-25-26-21(15-35(25)27(36)22(23)16-39-28(29)37)19(20-8-5-6-9-24(20)33-26)10-12-30(2,3)11-7-13-34-18-31-17-32-34/h5-6,8-9,14,17-18,38H,4,7,10-13,15-16H2,1-3H3/t29-/m0/s1
InChIKeyUDETXCRERBNPDZ-LJAQVGFWSA-N
MW588.22 g/mol
LogP4.01
Rot. Bonds8

About (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 25262799) has the molecular formula C29H33GeN5O4 and a molecular weight of 588.22 g/mol. Its IUPAC name is (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
PubChem CID25262799
Molecular FormulaC29H33GeN5O4
Molecular Weight588.22 g/mol
Exact Mass589.17
IUPAC Name(19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Ge](C)(C)CCCn1cncn1
InChIInChI=1S/C29H33GeN5O4/c1-4-29(38)23-14-25-26-21(15-35(25)27(36)22(23)16-39-28(29)37)19(20-8-5-6-9-24(20)33-26)10-12-30(2,3)11-7-13-34-18-31-17-32-34/h5-6,8-9,14,17-18,38H,4,7,10-13,15-16H2,1-3H3/t29-/m0/s1
InChIKeyUDETXCRERBNPDZ-LJAQVGFWSA-N
XLogP4.01
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-19-ethyl-19-hydroxy-10-(5-hydroxypentyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 53378522
(19S)-10-[2-(dimethylamino)ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 170067970
1,1-diethyl-3-[[2-[(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),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]methyl]urea
CID 25260928
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408325
(19S)-19-ethyl-19-hydroxy-10-[2-(methylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 155444695
(19S)-10-benzyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 13192383
(19S)-10-[2-(butylamino)ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 176837858
(19S)-19-ethyl-19-hydroxy-10-[2-[3-hydroxypropyl(dimethyl)silyl]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 25260613
(19R)-19-ethyl-19-hydroxy-10-[2-[methyl(propan-2-yl)amino]ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 174243696
(19S)-10-(butoxymethyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 13100795
(19S)-19-ethyl-19-hydroxy-10-(1,1,2,2-tetradeuterio-2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 66575688
dibenzyl (2S)-2-[3-[2-[(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),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate
CID 25261085

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 25262799) is (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Ge](C)(C)CCCn1cncn1.
What is the InChIKey of (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The InChIKey is UDETXCRERBNPDZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H33GeN5O4/c1-4-29(38)23-14-25-26-21(15-35(25)27(36)22(23)16-39-28(29)37)19(20-8-5-6-9-24(20)33-26)10-12-30(2,3)11-7-13-34-18-31-17-32-34/h5-6,8-9,14,17-18,38H,4,7,10-13,15-16H2,1-3H3/t29-/m0/s1.
What are the key properties of (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
(19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 588.22 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-[2-[dimethyl-[3-(1,2,4-triazol-1-yl)propyl]germyl]ethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 25262799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).