2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate

C35H37N5O9 — CID 59492113

About 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate

2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate (PubChem CID 59492113) has the molecular formula C35H37N5O9 and a molecular weight of 671.71 g/mol. Its IUPAC name is 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate
• PubChem CID: 59492113
• Molecular Formula: C35H37N5O9
• Molecular Weight: 671.71 g/mol
• Exact Mass: 671.26
• IUPAC Name: 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate
• SMILES: CC[C@@]1(OC(=O)COCC(=O)OCCn2cc(CCCCCC(C)=O)nn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C35H37N5O9/c1-3-35(49-31(43)21-46-20-30(42)47-14-13-39-18-25(37-38-39)11-6-4-5-9-22(2)41)27-16-29-32-24(15-23-10-7-8-12-28(23)36-32)17-40(29)33(44)26(27)19-48-34(35)45/h7-8,10,12,15-16,18H,3-6,9,11,13-14,17,19-21H2,1-2H3/t35-/m0/s1
• InChIKey: IXTZILKNGWKZFC-DHUJRADRSA-N
• XLogP: 3.17
• TPSA: 170.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.71
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate?

The IUPAC name of 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate (CID 59492113) is 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate.

What is the SMILES notation for 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate?

The canonical SMILES for 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate is CC[C@@]1(OC(=O)COCC(=O)OCCn2cc(CCCCCC(C)=O)nn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate?

The InChIKey is IXTZILKNGWKZFC-DHUJRADRSA-N. The full InChI is InChI=1S/C35H37N5O9/c1-3-35(49-31(43)21-46-20-30(42)47-14-13-39-18-25(37-38-39)11-6-4-5-9-22(2)41)27-16-29-32-24(15-23-10-7-8-12-28(23)36-32)17-40(29)33(44)26(27)19-48-34(35)45/h7-8,10,12,15-16,18H,3-6,9,11,13-14,17,19-21H2,1-2H3/t35-/m0/s1.

What are the key properties of 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate?

2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate has a molecular weight of 671.71 g/mol, XLogP of 3.17, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-oxoheptyl)triazol-1-yl]ethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 59492113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).