[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate

C65H92FN7O17 — CID 163276267

About [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate

[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate (PubChem CID 163276267) has the molecular formula C65H92FN7O17 and a molecular weight of 1262.48 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate
• PubChem CID: 163276267
• Molecular Formula: C65H92FN7O17
• Molecular Weight: 1262.48 g/mol
• Exact Mass: 1261.65
• IUPAC Name: [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate
• SMILES: CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)C3CC)cc1)C(C)C
• InChI: InChI=1S/C65H92FN7O17/c1-6-19-80-21-23-82-25-27-84-29-31-86-33-35-88-36-34-87-32-30-85-28-26-83-24-22-81-20-17-56(74)72-59(42(3)4)62(76)70-53(10-8-9-18-67)61(75)68-45-13-11-44(12-14-45)40-90-65(79)71-52-16-15-47-43(5)51(66)38-54-57(47)58(52)49-39-73-55(60(49)69-54)37-48-46(7-2)64(78)89-41-50(48)63(73)77/h11-14,37-38,42,46,52-53,59H,6-10,15-36,39-41,67H2,1-5H3,(H,68,75)(H,70,76)(H,71,79)(H,72,74)/t46?,52-,53-,59-/m0/s1
• InChIKey: CQWGVTJWVFSXQC-BODMFEISSA-N
• XLogP: 5.98
• TPSA: 295.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.48
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate (CID 163276267) is [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate is CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)C3CC)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate?

The InChIKey is CQWGVTJWVFSXQC-BODMFEISSA-N. The full InChI is InChI=1S/C65H92FN7O17/c1-6-19-80-21-23-82-25-27-84-29-31-86-33-35-88-36-34-87-32-30-85-28-26-83-24-22-81-20-17-56(74)72-59(42(3)4)62(76)70-53(10-8-9-18-67)61(75)68-45-13-11-44(12-14-45)40-90-65(79)71-52-16-15-47-43(5)51(66)38-54-57(47)58(52)49-39-73-55(60(49)69-54)37-48-46(7-2)64(78)89-41-50(48)63(73)77/h11-14,37-38,42,46,52-53,59H,6-10,15-36,39-41,67H2,1-5H3,(H,68,75)(H,70,76)(H,71,79)(H,72,74)/t46?,52-,53-,59-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate?

[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate has a molecular weight of 1262.48 g/mol, XLogP of 5.98, 43 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(23S)-10-ethyl-18-fluoro-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]carbamate is sourced from PubChem (CID 163276267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).