N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide

C31H31N5O5 — CID 155409125

IUPACN-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide
SMILESCCNC(=O)C(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1
InChIInChI=1S/C31H31N5O5/c1-2-32-31(39)28(37)27-19-21-10-12-23(13-11-21)40-17-3-4-18-41-24-8-5-7-22(20-24)26-14-16-36(35-26)29-25(30(38)34-27)9-6-15-33-29/h5-16,20,27H,2-4,17-19H2,1H3,(H,32,39)(H,34,38)/t27-/m0/s1
InChIKeyAQARZQOCXFUJRV-MHZLTWQESA-N
MW553.62 g/mol
LogP3.53
Rot. Bonds3

About N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide

N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide (PubChem CID 155409125) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide
PubChem CID155409125
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC NameN-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide
SMILESCCNC(=O)C(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1
InChIInChI=1S/C31H31N5O5/c1-2-32-31(39)28(37)27-19-21-10-12-23(13-11-21)40-17-3-4-18-41-24-8-5-7-22(20-24)26-14-16-36(35-26)29-25(30(38)34-27)9-6-15-33-29/h5-16,20,27H,2-4,17-19H2,1H3,(H,32,39)(H,34,38)/t27-/m0/s1
InChIKeyAQARZQOCXFUJRV-MHZLTWQESA-N
XLogP3.53
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide?
The IUPAC name of N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide (CID 155409125) is N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide.
What is the SMILES notation for N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide?
The canonical SMILES for N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide is CCNC(=O)C(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.
What is the InChIKey of N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide?
The InChIKey is AQARZQOCXFUJRV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31N5O5/c1-2-32-31(39)28(37)27-19-21-10-12-23(13-11-21)40-17-3-4-18-41-24-8-5-7-22(20-24)26-14-16-36(35-26)29-25(30(38)34-27)9-6-15-33-29/h5-16,20,27H,2-4,17-19H2,1H3,(H,32,39)(H,34,38)/t27-/m0/s1.
What are the key properties of N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide?
N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide has a molecular weight of 553.62 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-oxo-2-[(3S)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,27(31),28-undecaen-3-yl]acetamide is sourced from PubChem (CID 155409125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).