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-oxo-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;(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-dodecaene-3-carbaldehyde

C92H84N14O14 — CID 159032718

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-oxo-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;(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-dodecaene-3-carbaldehyde

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-oxo-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;(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-dodecaene-3-carbaldehyde (PubChem CID 159032718) has the molecular formula C92H84N14O14 and a molecular weight of 1609.77 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;N-cyclopropyl-2-oxo-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;(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-dodecaene-3-carbaldehyde.

Molecular Properties

• Compound Name: 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-oxo-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;(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-dodecaene-3-carbaldehyde
• PubChem CID: 159032718
• Molecular Formula: C92H84N14O14
• Molecular Weight: 1609.77 g/mol
• Exact Mass: 1608.63
• IUPAC Name: 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-oxo-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;(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-dodecaene-3-carbaldehyde
• SMILES: O=C(NC1CC1)C(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.O=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc21.O=C[C@@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1
• InChI: InChI=1S/C32H31N5O5.C32H29N5O5.C28H24N4O4/c2*38-29(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;33-19-22-17-20-8-10-23(11-9-20)35-15-1-2-16-36-24-6-3-5-21(18-24)26-12-14-32(31-26)27-25(28(34)30-22)7-4-13-29-27/h1-9,12-16,20,23,28-29,38H,10-11,17-19H2,(H,34,40)(H,35,39);1-9,12-16,20,23,28H,10-11,17-19H2,(H,34,40)(H,35,39);1-14,18-19,22H,15-17H2,(H,30,34)/b3*2-1+/t28-,29?;28-;22-/m000/s1
• InChIKey: JVBQJNOAFFGVGI-SCNLJZMPSA-N
• XLogP: 10.49
• TPSA: 347.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1609.77
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

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;N-cyclopropyl-2-oxo-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;(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-dodecaene-3-carbaldehyde?

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;N-cyclopropyl-2-oxo-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;(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-dodecaene-3-carbaldehyde (CID 159032718) 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;N-cyclopropyl-2-oxo-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;(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-dodecaene-3-carbaldehyde.

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;N-cyclopropyl-2-oxo-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;(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-dodecaene-3-carbaldehyde?

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;N-cyclopropyl-2-oxo-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;(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-dodecaene-3-carbaldehyde is O=C(NC1CC1)C(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.O=C1N[C@H](C(O)C(=O)NC2CC2)Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc21.O=C[C@@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.

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;N-cyclopropyl-2-oxo-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;(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-dodecaene-3-carbaldehyde?

The InChIKey is JVBQJNOAFFGVGI-SCNLJZMPSA-N. The full InChI is InChI=1S/C32H31N5O5.C32H29N5O5.C28H24N4O4/c2*38-29(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;33-19-22-17-20-8-10-23(11-9-20)35-15-1-2-16-36-24-6-3-5-21(18-24)26-12-14-32(31-26)27-25(28(34)30-22)7-4-13-29-27/h1-9,12-16,20,23,28-29,38H,10-11,17-19H2,(H,34,40)(H,35,39);1-9,12-16,20,23,28H,10-11,17-19H2,(H,34,40)(H,35,39);1-14,18-19,22H,15-17H2,(H,30,34)/b3*2-1+/t28-,29?;28-;22-/m000/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-oxo-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;(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-dodecaene-3-carbaldehyde?

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-oxo-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;(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-dodecaene-3-carbaldehyde has a molecular weight of 1609.77 g/mol, XLogP of 10.49, 7 rotatable bonds, 6 hydrogen bond donors, and 23 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;N-cyclopropyl-2-oxo-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;(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-dodecaene-3-carbaldehyde is sourced from PubChem (CID 159032718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).