2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid

C26H26N4O8 — CID 163282826

About 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid

2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid (PubChem CID 163282826) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid
• PubChem CID: 163282826
• Molecular Formula: C26H26N4O8
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.18
• IUPAC Name: 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)NCC(=O)O)ccc3nc2-1
• InChI: InChI=1S/C26H26N4O8/c1-4-26(36)17-8-19-22-13(10-30(19)23(33)16(17)12-37-24(26)34)7-14-15(11-29(2)3)20(6-5-18(14)28-22)38-25(35)27-9-21(31)32/h5-8,36H,4,9-12H2,1-3H3,(H,27,35)(H,31,32)/t26-/m0/s1
• InChIKey: HGRIOKDEIHSCLC-SANMLTNESA-N
• XLogP: 1.31
• TPSA: 160.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid?

The IUPAC name of 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid (CID 163282826) is 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid.

What is the SMILES notation for 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid?

The canonical SMILES for 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)NCC(=O)O)ccc3nc2-1.

What is the InChIKey of 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid?

The InChIKey is HGRIOKDEIHSCLC-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N4O8/c1-4-26(36)17-8-19-22-13(10-30(19)23(33)16(17)12-37-24(26)34)7-14-15(11-29(2)3)20(6-5-18(14)28-22)38-25(35)27-9-21(31)32/h5-8,36H,4,9-12H2,1-3H3,(H,27,35)(H,31,32)/t26-/m0/s1.

What are the key properties of 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid?

2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid has a molecular weight of 522.51 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-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-7-yl]oxycarbonylamino]acetic acid is sourced from PubChem (CID 163282826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).