2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid

C32H34N4O8 — CID 126615991

About 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid

2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 126615991) has the molecular formula C32H34N4O8 and a molecular weight of 602.64 g/mol. Its IUPAC name is 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid
• PubChem CID: 126615991
• Molecular Formula: C32H34N4O8
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.24
• IUPAC Name: 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid
• SMILES: C#CCCc1c(O)ccc2nc3c(c(CC)c12)Cn1c-3cc2c(c1=O)COC(=O)C2(CC)OC(=O)N(C)CCN(C)C(=O)O
• InChI: InChI=1S/C32H34N4O8/c1-6-9-10-19-25(37)12-11-23-26(19)18(7-2)20-16-36-24(27(20)33-23)15-22-21(28(36)38)17-43-29(39)32(22,8-3)44-31(42)35(5)14-13-34(4)30(40)41/h1,11-12,15,37H,7-10,13-14,16-17H2,2-5H3,(H,40,41)
• InChIKey: DDGIKXYHORYMSL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 151.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid?

The IUPAC name of 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid (CID 126615991) is 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid.

What is the SMILES notation for 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid?

The canonical SMILES for 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid is C#CCCc1c(O)ccc2nc3c(c(CC)c12)Cn1c-3cc2c(c1=O)COC(=O)C2(CC)OC(=O)N(C)CCN(C)C(=O)O.

What is the InChIKey of 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid?

The InChIKey is DDGIKXYHORYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O8/c1-6-9-10-19-25(37)12-11-23-26(19)18(7-2)20-16-36-24(27(20)33-23)15-22-21(28(36)38)17-43-29(39)32(22,8-3)44-31(42)35(5)14-13-34(4)30(40)41/h1,11-12,15,37H,7-10,13-14,16-17H2,2-5H3,(H,40,41).

What are the key properties of 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid?

2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 602.64 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-but-3-ynyl-10,19-diethyl-7-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-19-yl)oxycarbonyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 126615991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).