2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide

C24H24N4O8S — CID 165140960

IUPAC2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCS(N)(=O)=O)OCO3
InChIInChI=1S/C24H24N4O8S/c1-2-24(31)16-6-18-21-14(9-28(18)22(29)15(16)10-34-23(24)30)13(8-26-3-4-37(25,32)33)12-5-19-20(36-11-35-19)7-17(12)27-21/h5-7,26,31H,2-4,8-11H2,1H3,(H2,25,32,33)/t24-/m0/s1
InChIKeyQYTVTZCJWCMLJP-DEOSSOPVSA-N
MW528.54 g/mol
LogP0.19
Rot. Bonds6

About 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide

2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide (PubChem CID 165140960) has the molecular formula C24H24N4O8S and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide
PubChem CID165140960
Molecular FormulaC24H24N4O8S
Molecular Weight528.54 g/mol
Exact Mass528.13
IUPAC Name2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCS(N)(=O)=O)OCO3
InChIInChI=1S/C24H24N4O8S/c1-2-24(31)16-6-18-21-14(9-28(18)22(29)15(16)10-34-23(24)30)13(8-26-3-4-37(25,32)33)12-5-19-20(36-11-35-19)7-17(12)27-21/h5-7,26,31H,2-4,8-11H2,1H3,(H2,25,32,33)/t24-/m0/s1
InChIKeyQYTVTZCJWCMLJP-DEOSSOPVSA-N
XLogP0.19
TPSA172.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide with MolForge

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Related Compounds

(5S)-5-ethyl-5-hydroxy-14-[(4-hydroxybutylamino)methyl]-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 139571868
(5S)-5-ethyl-5-hydroxy-14-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-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 165141065
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
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)methyl]-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 139571917
3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]propanal
CID 170162046
N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methyl]-2-formamidoacetamide
CID 139571762
2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]propanoic acid
CID 165078515
5-ethyl-5-hydroxy-14-[2-(propan-2-ylamino)ethyl]-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 15513746
5-ethyl-5-hydroxy-14-methyl-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 19608474
tert-butyl 4-[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethyl]piperazine-1-carboxylate
CID 165141103
2-amino-N-[(2S)-4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]butan-2-yl]acetamide
CID 171408148
(5S)-14-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-ethyl-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 139571853

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide?
The IUPAC name of 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide (CID 165140960) is 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide?
The canonical SMILES for 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCCS(N)(=O)=O)OCO3.
What is the InChIKey of 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide?
The InChIKey is QYTVTZCJWCMLJP-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24N4O8S/c1-2-24(31)16-6-18-21-14(9-28(18)22(29)15(16)10-34-23(24)30)13(8-26-3-4-37(25,32)33)12-5-19-20(36-11-35-19)7-17(12)27-21/h5-7,26,31H,2-4,8-11H2,1H3,(H2,25,32,33)/t24-/m0/s1.
What are the key properties of 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide?
2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide has a molecular weight of 528.54 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-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-heptaen-14-yl]methylamino]ethanesulfonamide is sourced from PubChem (CID 165140960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).