N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide

C32H31N5O5 — CID 155409136

IUPACN-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide
SMILESO=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc21
InChIInChI=1S/C32H31N5O5/c38-29(32(40)34-23-10-11-23)28-19-21-8-12-24(13-9-21)41-17-1-2-18-42-25-6-3-5-22(20-25)27-14-16-37(36-27)30-26(31(39)35-28)7-4-15-33-30/h1-9,12-16,20,23,28-29,38H,10-11,17-19H2,(H,34,40)(H,35,39)/b2-1+/t28-,29?/m0/s1
InChIKeyQYUFJDLTOXGBLI-DSPLNGRLSA-N
MW565.63 g/mol
LogP3.24
Rot. Bonds3

About N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide

N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide (PubChem CID 155409136) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide
PubChem CID155409136
Molecular FormulaC32H31N5O5
Molecular Weight565.63 g/mol
Exact Mass565.23
IUPAC NameN-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide
SMILESO=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc21
InChIInChI=1S/C32H31N5O5/c38-29(32(40)34-23-10-11-23)28-19-21-8-12-24(13-9-21)41-17-1-2-18-42-25-6-3-5-22(20-25)27-14-16-37(36-27)30-26(31(39)35-28)7-4-15-33-30/h1-9,12-16,20,23,28-29,38H,10-11,17-19H2,(H,34,40)(H,35,39)/b2-1+/t28-,29?/m0/s1
InChIKeyQYUFJDLTOXGBLI-DSPLNGRLSA-N
XLogP3.24
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide (CID 155409136) is N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide is O=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc21.
What is the InChIKey of N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide?
The InChIKey is QYUFJDLTOXGBLI-DSPLNGRLSA-N. The full InChI is InChI=1S/C32H31N5O5/c38-29(32(40)34-23-10-11-23)28-19-21-8-12-24(13-9-21)41-17-1-2-18-42-25-6-3-5-22(20-25)27-14-16-37(36-27)30-26(31(39)35-28)7-4-15-33-30/h1-9,12-16,20,23,28-29,38H,10-11,17-19H2,(H,34,40)(H,35,39)/b2-1+/t28-,29?/m0/s1.
What are the key properties of N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide?
N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide has a molecular weight of 565.63 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-hydroxy-2-[(3S,23E)-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),17,19,23,27(31),28-dodecaen-3-yl]acetamide is sourced from PubChem (CID 155409136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).