[(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

C31H26N4O5 — CID 69034398

IUPAC[(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
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccccc1)C=N3
InChIInChI=1S/C31H26N4O5/c1-3-31(40-18(2)36)22-14-25-27-20(15-35(25)29(37)21(22)16-39-30(31)38)28-26-23(10-7-11-24(26)33-27)32-17-34(28)13-12-19-8-5-4-6-9-19/h4-11,14,17H,3,12-13,15-16H2,1-2H3/t31-/m0/s1
InChIKeyAGGHQVYLZPCTPL-HKBQPEDESA-N
MW534.57 g/mol
LogP4.37
Rot. Bonds5

About [(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

[(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 (PubChem CID 69034398) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69034398
Molecular FormulaC31H26N4O5
Molecular Weight534.57 g/mol
Exact Mass534.19
IUPAC Name[(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
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccccc1)C=N3
InChIInChI=1S/C31H26N4O5/c1-3-31(40-18(2)36)22-14-25-27-20(15-35(25)29(37)21(22)16-39-30(31)38)28-26-23(10-7-11-24(26)33-27)32-17-34(28)13-12-19-8-5-4-6-9-19/h4-11,14,17H,3,12-13,15-16H2,1-2H3/t31-/m0/s1
InChIKeyAGGHQVYLZPCTPL-HKBQPEDESA-N
XLogP4.37
TPSA103.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccccc1)C=N3.
What is the InChIKey of [(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?
The InChIKey is AGGHQVYLZPCTPL-HKBQPEDESA-N. The full InChI is InChI=1S/C31H26N4O5/c1-3-31(40-18(2)36)22-14-25-27-20(15-35(25)29(37)21(22)16-39-30(31)38)28-26-23(10-7-11-24(26)33-27)32-17-34(28)13-12-19-8-5-4-6-9-19/h4-11,14,17H,3,12-13,15-16H2,1-2H3/t31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 534.57 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69034398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).