(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione

C23H21N3O4S — CID 165141105

IUPAC(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN)CCS3
InChIInChI=1S/C23H21N3O4S/c1-2-23(29)16-6-18-20-14(9-26(18)21(27)15(16)10-30-22(23)28)13(8-24)12-5-11-3-4-31-19(11)7-17(12)25-20/h5-7,29H,2-4,8-10,24H2,1H3/t23-/m0/s1
InChIKeyBKMCLKPOYOCUKQ-QHCPKHFHSA-N
MW435.51 g/mol
LogP2.19
Rot. Bonds2

About (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione

(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione (PubChem CID 165141105) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione.

Molecular Properties

Compound Name(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
PubChem CID165141105
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN)CCS3
InChIInChI=1S/C23H21N3O4S/c1-2-23(29)16-6-18-20-14(9-26(18)21(27)15(16)10-30-22(23)28)13(8-24)12-5-11-3-4-31-19(11)7-17(12)25-20/h5-7,29H,2-4,8-10,24H2,1H3/t23-/m0/s1
InChIKeyBKMCLKPOYOCUKQ-QHCPKHFHSA-N
XLogP2.19
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione with MolForge

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Related Compounds

(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
CID 165141183
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione;2,2,2-trifluoroacetic acid
CID 169450518
(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione
CID 170214645
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-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)-heptaene-14,18-dione
CID 56602815
(19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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)-heptaene-14,18-dione
CID 170219019
(19S)-7-[[(19S)-10,19-diethyl-19-hydroxy-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]peroxy]-10,19-diethyl-19-hydroxy-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)-heptaene-14,18-dione
CID 155779325
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
(19S)-10-(aminomethyl)-19-ethyl-6-fluoro-19-hydroxy-7,8-dimethyl-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 170219020
[(19S)-10,19-diethyl-19-hydroxy-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]boronic acid
CID 77107945
(19S)-10-(aminomethyl)-19-ethyl-6,8-difluoro-19-hydroxy-7-methyl-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 170218975
(19S)-10-(aminomethyl)-19-ethyl-8-fluoro-19-hydroxy-7-methyl-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)-heptaene-14,18-dione
CID 172570658
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-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)-heptaene-14,18-dione
CID 11133259

Frequently Asked Questions

What is the IUPAC name of (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione?
The IUPAC name of (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione (CID 165141105) is (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione.
What is the SMILES notation for (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione?
The canonical SMILES for (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN)CCS3.
What is the InChIKey of (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione?
The InChIKey is BKMCLKPOYOCUKQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-2-23(29)16-6-18-20-14(9-26(18)21(27)15(16)10-30-22(23)28)13(8-24)12-5-11-3-4-31-19(11)7-17(12)25-20/h5-7,29H,2-4,8-10,24H2,1H3/t23-/m0/s1.
What are the key properties of (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione?
(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione has a molecular weight of 435.51 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione is sourced from PubChem (CID 165141105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).