Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate

C₆₉H₉₁FN₈O₂₀ — CID 163913260

About Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate

Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate (PubChem CID 163913260) has the molecular formula C₆₉H₉₁FN₈O₂₀ and a molecular weight of 1371.52 g/mol. Its IUPAC name is methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate.

Molecular Properties

• Compound Name: Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate
• PubChem CID: 163913260
• Molecular Formula: C₆₉H₉₁FN₈O₂₀
• Molecular Weight: 1371.52 g/mol
• Exact Mass: 1370.63
• IUPAC Name: methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate
• SMILES: CCCOCCOCCOCCOCCC(=O)C[C@H](CCC(=O)OC)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)CCOCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)cc1)C(C)C
• InChI: InChI=1S/C69H91FN8O20/c1-7-22-92-25-27-94-29-30-95-28-26-93-23-19-46(79)31-44(13-18-58(83)91-6)64(85)77-61(40(3)4)56(81)32-43(10-9-21-72-67(71)88)63(84)74-45-14-11-42(12-15-45)37-98-68(89)73-35-47(80)20-24-96-39-57(82)75-53-17-16-48-41(5)52(70)34-54-59(48)60(53)49-36-78-55(62(49)76-54)33-51-50(65(78)86)38-97-66(87)69(51,90)8-2/h11-12,14-15,33-34,40,43-44,53,61,90H,7-10,13,16-32,35-39H2,1-6H3,(H,73,89)(H,74,84)(H,75,82)(H,77,85)(H3,71,72,88)/t43-,44+,53+,61+,69+/m1/s1
• InChIKey: QUALVFUKMCBURV-XQDDGKRUSA-N
• XLogP: 5.03
• TPSA: 385.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1371.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate?

The IUPAC name of Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate (CID 163913260) is methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate.

What is the SMILES notation for Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate?

The canonical SMILES for Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate is CCCOCCOCCOCCOCCC(=O)C[C@H](CCC(=O)OC)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)CCOCC(=O)N[C@H]2CCc3c(C)c(F)cc4nc5c(c2c34)Cn2c-5cc3c(c2=O)COC(=O)[C@]3(O)CC)cc1)C(C)C.

What is the InChIKey of Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate?

The InChIKey is QUALVFUKMCBURV-XQDDGKRUSA-N. The full InChI is InChI=1S/C69H91FN8O20/c1-7-22-92-25-27-94-29-30-95-28-26-93-23-19-46(79)31-44(13-18-58(83)91-6)64(85)77-61(40(3)4)56(81)32-43(10-9-21-72-67(71)88)63(84)74-45-14-11-42(12-15-45)37-98-68(89)73-35-47(80)20-24-96-39-57(82)75-53-17-16-48-41(5)52(70)34-54-59(48)60(53)49-36-78-55(62(49)76-54)33-51-50(65(78)86)38-97-66(87)69(51,90)8-2/h11-12,14-15,33-34,40,43-44,53,61,90H,7-10,13,16-32,35-39H2,1-6H3,(H,73,89)(H,74,84)(H,75,82)(H,77,85)(H3,71,72,88)/t43-,44+,53+,61+,69+/m1/s1.

What are the key properties of Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate?

Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate has a molecular weight of 1371.52 g/mol, XLogP of 5.03, 42 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (4S)-4-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[2-[[(10S,23S)-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]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-6-oxo-8-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]octanoate is sourced from PubChem (CID 163913260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163913260 — identifiers, structure, computed properties (public domain)

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