4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid

C29H30N4O9 — CID 91518355

About 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid

4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid (PubChem CID 91518355) has the molecular formula C29H30N4O9 and a molecular weight of 578.58 g/mol. Its IUPAC name is 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid
• PubChem CID: 91518355
• Molecular Formula: C29H30N4O9
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.20
• IUPAC Name: 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid
• SMILES: CCn1c(=O)c2cc(OC(=O)N(C)CCNC(=O)CC(C)C(=O)O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
• InChI: InChI=1S/C29H30N4O9/c1-5-33-26-18-11-22-23(41-14-40-22)12-20(18)31-13-19(26)16-9-21(39-4)24(10-17(16)27(33)35)42-29(38)32(3)7-6-30-25(34)8-15(2)28(36)37/h9-13,15H,5-8,14H2,1-4H3,(H,30,34)(H,36,37)
• InChIKey: JUWIJTHUMBVQNN-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 158.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid (CID 91518355) is 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid is CCn1c(=O)c2cc(OC(=O)N(C)CCNC(=O)CC(C)C(=O)O)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.

What is the InChIKey of 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid?

The InChIKey is JUWIJTHUMBVQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O9/c1-5-33-26-18-11-22-23(41-14-40-22)12-20(18)31-13-19(26)16-9-21(39-4)24(10-17(16)27(33)35)42-29(38)32(3)7-6-30-25(34)8-15(2)28(36)37/h9-13,15H,5-8,14H2,1-4H3,(H,30,34)(H,36,37).

What are the key properties of 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid?

4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid has a molecular weight of 578.58 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-17-yl)oxycarbonyl-methylamino]ethylamino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 91518355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).