N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide

C33H30N6O6 — CID 172620136

About N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide

N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide (PubChem CID 172620136) has the molecular formula C33H30N6O6 and a molecular weight of 606.64 g/mol. Its IUPAC name is N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide
• PubChem CID: 172620136
• Molecular Formula: C33H30N6O6
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.22
• IUPAC Name: N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2Cn1cc(-c2ccccc2NC(=O)CO)nn1
• InChI: InChI=1S/C33H30N6O6/c1-4-33(44)24-11-28-30-22(13-39(28)31(42)23(24)16-45-32(33)43)21(20-9-17(2)18(3)10-26(20)35-30)12-38-14-27(36-37-38)19-7-5-6-8-25(19)34-29(41)15-40/h5-11,14,40,44H,4,12-13,15-16H2,1-3H3,(H,34,41)/t33-/m0/s1
• InChIKey: GROGABAIIWYEDB-XIFFEERXSA-N
• XLogP: 2.93
• TPSA: 161.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide?

The IUPAC name of N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide (CID 172620136) is N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide?

The canonical SMILES for N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)cc1c2Cn1cc(-c2ccccc2NC(=O)CO)nn1.

What is the InChIKey of N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide?

The InChIKey is GROGABAIIWYEDB-XIFFEERXSA-N. The full InChI is InChI=1S/C33H30N6O6/c1-4-33(44)24-11-28-30-22(13-39(28)31(42)23(24)16-45-32(33)43)21(20-9-17(2)18(3)10-26(20)35-30)12-38-14-27(36-37-38)19-7-5-6-8-25(19)34-29(41)15-40/h5-11,14,40,44H,4,12-13,15-16H2,1-3H3,(H,34,41)/t33-/m0/s1.

What are the key properties of N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide?

N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide has a molecular weight of 606.64 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[(19S)-19-ethyl-19-hydroxy-6,7-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]triazol-4-yl]phenyl]-2-hydroxyacetamide is sourced from PubChem (CID 172620136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).