1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide

C52H68FN11O16 — CID 170212502

About 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide

1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide (PubChem CID 170212502) has the molecular formula C52H68FN11O16 and a molecular weight of 1122.17 g/mol. Its IUPAC name is 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide
• PubChem CID: 170212502
• Molecular Formula: C52H68FN11O16
• Molecular Weight: 1122.17 g/mol
• Exact Mass: 1121.48
• IUPAC Name: 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide
• SMILES: CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(=O)C1CN(C(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCN)C1)CC3
• InChI: InChI=1S/C52H68FN11O16/c1-3-52(75)34-18-38-48-32(27-64(38)50(73)33(34)28-80-51(52)74)47-36(5-4-31-29(2)35(53)19-37(61-48)46(31)47)62-49(72)30-25-63(26-30)45(71)24-60-44(70)23-59-43(69)22-58-42(68)21-57-41(67)20-56-40(66)7-10-76-12-14-78-16-17-79-15-13-77-11-9-55-39(65)6-8-54/h18-19,30,36,75H,3-17,20-28,54H2,1-2H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,62,72)/t36-,52-/m1/s1
• InChIKey: WOJQYDKPFHOHDH-ZTGQEIRESA-N
• XLogP: -3.41
• TPSA: 368.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.17
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide?

The IUPAC name of 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide (CID 170212502) is 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide.

What is the SMILES notation for 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide?

The canonical SMILES for 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide is CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@H](NC(=O)C1CN(C(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCN)C1)CC3.

What is the InChIKey of 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide?

The InChIKey is WOJQYDKPFHOHDH-ZTGQEIRESA-N. The full InChI is InChI=1S/C52H68FN11O16/c1-3-52(75)34-18-38-48-32(27-64(38)50(73)33(34)28-80-51(52)74)47-36(5-4-31-29(2)35(53)19-37(61-48)46(31)47)62-49(72)30-25-63(26-30)45(71)24-60-44(70)23-59-43(69)22-58-42(68)21-57-41(67)20-56-40(66)7-10-76-12-14-78-16-17-79-15-13-77-11-9-55-39(65)6-8-54/h18-19,30,36,75H,3-17,20-28,54H2,1-2H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,62,72)/t36-,52-/m1/s1.

What are the key properties of 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide?

1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide has a molecular weight of 1122.17 g/mol, XLogP of -3.41, 30 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-N-[(10R,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]azetidine-3-carboxamide is sourced from PubChem (CID 170212502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).