[12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate

C55H75N9O21 — CID 139571890

About [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate

[12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate (PubChem CID 139571890) has the molecular formula C55H75N9O21 and a molecular weight of 1198.25 g/mol. Its IUPAC name is [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate.

Molecular Properties

• Compound Name: [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate
• PubChem CID: 139571890
• Molecular Formula: C55H75N9O21
• Molecular Weight: 1198.25 g/mol
• Exact Mass: 1197.51
• IUPAC Name: [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate
• SMILES: CC(=O)OCc1c(O)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CNC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)OCO3
• InChI: InChI=1S/C55H75N9O21/c1-36(65)83-34-40-44(66)28-43-53-39(32-63(43)55(40)74)38(37-26-45-46(85-35-84-45)27-42(37)62-53)29-58-48(68)30-60-54(73)41(4-2-3-8-56)61-49(69)31-59-47(67)7-10-75-12-14-77-16-18-79-20-22-81-24-25-82-23-21-80-19-17-78-15-13-76-11-9-57-50(70)33-64-51(71)5-6-52(64)72/h5-6,26-28,41,66H,2-4,7-25,29-35,56H2,1H3,(H,57,70)(H,58,68)(H,59,67)(H,60,73)(H,61,69)
• InChIKey: FIDWRGSCXKJDNN-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 382.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.25
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate?

The IUPAC name of [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate (CID 139571890) is [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate.

What is the SMILES notation for [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate?

The canonical SMILES for [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate is CC(=O)OCc1c(O)cc2n(c1=O)Cc1c-2nc2cc3c(cc2c1CNC(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)OCO3.

What is the InChIKey of [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate?

The InChIKey is FIDWRGSCXKJDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H75N9O21/c1-36(65)83-34-40-44(66)28-43-53-39(32-63(43)55(40)74)38(37-26-45-46(85-35-84-45)27-42(37)62-53)29-58-48(68)30-60-54(73)41(4-2-3-8-56)61-49(69)31-59-47(67)7-10-75-12-14-77-16-18-79-20-22-81-24-25-82-23-21-80-19-17-78-15-13-76-11-9-57-50(70)33-64-51(71)5-6-52(64)72/h5-6,26-28,41,66H,2-4,7-25,29-35,56H2,1H3,(H,57,70)(H,58,68)(H,59,67)(H,60,73)(H,61,69).

What are the key properties of [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate?

[12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate has a molecular weight of 1198.25 g/mol, XLogP of -2.05, 43 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[[[2-[[6-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]methyl]-6-hydroxy-8-oxo-16,18-dioxa-2,9-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),2,4,6,11,13,15(19)-heptaen-7-yl]methyl acetate is sourced from PubChem (CID 139571890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).