4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid

C₅₆H₇₁FN₈O₁₇S — CID 171621821

About 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid

4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid (PubChem CID 171621821) has the molecular formula C₅₆H₇₁FN₈O₁₇S and a molecular weight of 1179.29 g/mol. Its IUPAC name is 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid
• PubChem CID: 171621821
• Molecular Formula: C₅₆H₇₁FN₈O₁₇S
• Molecular Weight: 1179.29 g/mol
• Exact Mass: 1178.46
• IUPAC Name: 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid
• SMILES: CC[C@@]1(OC(=O)[C@@H](NC(=O)C23CC2CCN3C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CNC(=O)C(CSC)CC(=O)O)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3
• InChI: InChI=1S/C56H71FN8O17S/c1-6-56(35-20-40-48-33(25-64(40)50(73)34(35)26-81-54(56)77)45-37(58)8-7-32-29(4)36(57)21-38(62-48)46(32)45)82-52(75)47(28(2)3)63-53(76)55-23-31(55)9-12-65(55)51(74)39(22-44(70)71)61-41(66)10-13-78-15-17-80-18-16-79-14-11-59-42(67)24-60-49(72)30(27-83-5)19-43(68)69/h20-21,28,30-31,37,39,47H,6-19,22-27,58H2,1-5H3,(H,59,67)(H,60,72)(H,61,66)(H,63,76)(H,68,69)(H,70,71)/t30?,31?,37-,39-,47-,55?,56-/m0/s1
• InChIKey: CICNBKZXBQVRIW-ZXZTWNQQSA-N
• XLogP: 1.24
• TPSA: 352.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.29
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	7
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 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid (CID 171621821) is 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid is CC[C@@]1(OC(=O)[C@@H](NC(=O)C23CC2CCN3C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CNC(=O)C(CSC)CC(=O)O)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.

What is the InChIKey of 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid?

The InChIKey is CICNBKZXBQVRIW-ZXZTWNQQSA-N. The full InChI is InChI=1S/C56H71FN8O17S/c1-6-56(35-20-40-48-33(25-64(40)50(73)34(35)26-81-54(56)77)45-37(58)8-7-32-29(4)36(57)21-38(62-48)46(32)45)82-52(75)47(28(2)3)63-53(76)55-23-31(55)9-12-65(55)51(74)39(22-44(70)71)61-41(66)10-13-78-15-17-80-18-16-79-14-11-59-42(67)24-60-49(72)30(27-83-5)19-43(68)69/h20-21,28,30-31,37,39,47H,6-19,22-27,58H2,1-5H3,(H,59,67)(H,60,72)(H,61,66)(H,63,76)(H,68,69)(H,70,71)/t30?,31?,37-,39-,47-,55?,56-/m0/s1.

What are the key properties of 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid?

4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid has a molecular weight of 1179.29 g/mol, XLogP of 1.24, 29 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-[2-[3-[[(2S)-1-[1-[[(2S)-1-[[(10S,23S)-23-amino-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-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-3-(methylsulfanylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 171621821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171621821 — identifiers, structure, computed properties (public domain)

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