[(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] (2R)-2-aminobutanoate

C24H23N3O5 — CID 45484249

IUPAC[(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] (2R)-2-aminobutanoate
SMILESCC[C@@H](N)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C24H23N3O5/c1-3-17(25)22(29)32-24(4-2)16-10-19-20-14(9-13-7-5-6-8-18(13)26-20)11-27(19)21(28)15(16)12-31-23(24)30/h5-10,17H,3-4,11-12,25H2,1-2H3/t17-,24+/m1/s1
InChIKeyMBOSZPWZISWADV-OSPHWJPCSA-N
MW433.46 g/mol
LogP2.37
Rot. Bonds4

About [(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] (2R)-2-aminobutanoate

[(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] (2R)-2-aminobutanoate (PubChem CID 45484249) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is [(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] (2R)-2-aminobutanoate.

Molecular Properties

Compound Name[(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] (2R)-2-aminobutanoate
PubChem CID45484249
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name[(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] (2R)-2-aminobutanoate
SMILESCC[C@@H](N)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C24H23N3O5/c1-3-17(25)22(29)32-24(4-2)16-10-19-20-14(9-13-7-5-6-8-18(13)26-20)11-27(19)21(28)15(16)12-31-23(24)30/h5-10,17H,3-4,11-12,25H2,1-2H3/t17-,24+/m1/s1
InChIKeyMBOSZPWZISWADV-OSPHWJPCSA-N
XLogP2.37
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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] (2R)-2-aminobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] (2R)-2-aminobutanoate?
The IUPAC name of [(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] (2R)-2-aminobutanoate (CID 45484249) is [(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] (2R)-2-aminobutanoate.
What is the SMILES notation for [(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] (2R)-2-aminobutanoate?
The canonical SMILES for [(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] (2R)-2-aminobutanoate is CC[C@@H](N)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of [(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] (2R)-2-aminobutanoate?
The InChIKey is MBOSZPWZISWADV-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-3-17(25)22(29)32-24(4-2)16-10-19-20-14(9-13-7-5-6-8-18(13)26-20)11-27(19)21(28)15(16)12-31-23(24)30/h5-10,17H,3-4,11-12,25H2,1-2H3/t17-,24+/m1/s1.
What are the key properties of [(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] (2R)-2-aminobutanoate?
[(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] (2R)-2-aminobutanoate has a molecular weight of 433.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] (2R)-2-aminobutanoate is sourced from PubChem (CID 45484249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).