3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide

C28H33N7O5 — CID 59375919

IUPAC3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide
SMILESNC(=O)CCC1NC(=O)COc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)OCCCCCNC1=O
InChIInChI=1S/C28H33N7O5/c29-24(36)11-10-23-28(38)30-12-2-1-3-13-39-21-8-4-6-19(14-21)33-25-16-26(32-18-31-25)34-20-7-5-9-22(15-20)40-17-27(37)35-23/h4-9,14-16,18,23H,1-3,10-13,17H2,(H2,29,36)(H,30,38)(H,35,37)(H2,31,32,33,34)
InChIKeySHHXWQPNMKBSMW-UHFFFAOYSA-N
MW547.62 g/mol
LogP2.77
Rot. Bonds3

About 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide

3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide (PubChem CID 59375919) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide.

Molecular Properties

Compound Name3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide
PubChem CID59375919
Molecular FormulaC28H33N7O5
Molecular Weight547.62 g/mol
Exact Mass547.25
IUPAC Name3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide
SMILESNC(=O)CCC1NC(=O)COc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)OCCCCCNC1=O
InChIInChI=1S/C28H33N7O5/c29-24(36)11-10-23-28(38)30-12-2-1-3-13-39-21-8-4-6-19(14-21)33-25-16-26(32-18-31-25)34-20-7-5-9-22(15-20)40-17-27(37)35-23/h4-9,14-16,18,23H,1-3,10-13,17H2,(H2,29,36)(H,30,38)(H,35,37)(H2,31,32,33,34)
InChIKeySHHXWQPNMKBSMW-UHFFFAOYSA-N
XLogP2.77
TPSA169.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide?
The IUPAC name of 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide (CID 59375919) is 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide.
What is the SMILES notation for 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide?
The canonical SMILES for 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide is NC(=O)CCC1NC(=O)COc2cccc(c2)Nc2cc(ncn2)Nc2cccc(c2)OCCCCCNC1=O.
What is the InChIKey of 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide?
The InChIKey is SHHXWQPNMKBSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5/c29-24(36)11-10-23-28(38)30-12-2-1-3-13-39-21-8-4-6-19(14-21)33-25-16-26(32-18-31-25)34-20-7-5-9-22(15-20)40-17-27(37)35-23/h4-9,14-16,18,23H,1-3,10-13,17H2,(H2,29,36)(H,30,38)(H,35,37)(H2,31,32,33,34).
What are the key properties of 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide?
3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide has a molecular weight of 547.62 g/mol, XLogP of 2.77, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide is sourced from PubChem (CID 59375919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).