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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde

C90H82N14O14 — CID 158492777

About 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde

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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde (PubChem CID 158492777) has the molecular formula C90H82N14O14 and a molecular weight of 1583.73 g/mol. Its IUPAC name is 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde.

Molecular Properties

• Compound Name: 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde
• PubChem CID: 158492777
• Molecular Formula: C90H82N14O14
• Molecular Weight: 1583.73 g/mol
• Exact Mass: 1582.61
• IUPAC Name: 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde
• SMILES: O=C(NC1CC1)C(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.O=C(NC1CC1)C(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.O=C[C@@H]1Cc2ccc(cc2)OCC=CCOc2ccc3nn(cc3c2)-c2ncccc2C(=O)N1
• InChI: InChI=1S/C32H31N5O5.C32H29N5O5.C26H22N4O4/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;31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-30(29-24)25-23(26(32)28-20)4-3-11-27-25/h3-9,12-16,20,23,28H,1-2,10-11,17-19H2,(H,34,40)(H,35,39);1-9,12-16,20,23,28H,10-11,17-19H2,(H,34,40)(H,35,39);1-11,15-17,20H,12-14H2,(H,28,32)/b;2-1+;/t2*28-;20-/m000/s1
• InChIKey: HIXCYJKKXVMGFM-PJTKTVLSSA-N
• XLogP: 10.41
• TPSA: 344.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.73
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	5
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-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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde?

The IUPAC name of 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde (CID 158492777) is 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde.

What is the SMILES notation for 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde?

The canonical SMILES for 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde is O=C(NC1CC1)C(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.O=C(NC1CC1)C(=O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.O=C[C@@H]1Cc2ccc(cc2)OCC=CCOc2ccc3nn(cc3c2)-c2ncccc2C(=O)N1.

What is the InChIKey of 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde?

The InChIKey is HIXCYJKKXVMGFM-PJTKTVLSSA-N. The full InChI is InChI=1S/C32H31N5O5.C32H29N5O5.C26H22N4O4/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;31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-30(29-24)25-23(26(32)28-20)4-3-11-27-25/h3-9,12-16,20,23,28H,1-2,10-11,17-19H2,(H,34,40)(H,35,39);1-9,12-16,20,23,28H,10-11,17-19H2,(H,34,40)(H,35,39);1-11,15-17,20H,12-14H2,(H,28,32)/b;2-1+;/t2*28-;20-/m000/s1.

What are the key properties of 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde?

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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde has a molecular weight of 1583.73 g/mol, XLogP of 10.41, 7 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 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;N-cyclopropyl-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;(3S)-5-oxo-19,24-dioxa-4,10,12,31-tetrazapentacyclo[23.2.2.112,15.114,18.06,11]hentriaconta-1(28),6(11),7,9,13,15(31),16,18(30),21,25(29),26-undecaene-3-carbaldehyde is sourced from PubChem (CID 158492777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).