[(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium

C59H81FN7O15+ — CID 174297424

About [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium

[(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium (PubChem CID 174297424) has the molecular formula C59H81FN7O15+ and a molecular weight of 1147.33 g/mol. Its IUPAC name is [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium.

Molecular Properties

• Compound Name: [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium
• PubChem CID: 174297424
• Molecular Formula: C59H81FN7O15+
• Molecular Weight: 1147.33 g/mol
• Exact Mass: 1146.58
• IUPAC Name: [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium
• SMILES: CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)C(CC(=O)OC(C)(C)C)NC(=O)CCOCCOCCOCCNC(=O)OC(C)(C)C)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(C=[N+](C)C)CC3
• InChI: InChI=1S/C59H80FN7O15/c1-13-59(39-27-44-50-37(31-67(44)52(71)38(39)32-79-55(59)74)47-35(30-65(11)12)16-17-36-34(4)40(60)28-41(63-50)48(36)47)81-54(73)49(33(2)3)64-51(70)43-15-14-20-66(43)53(72)42(29-46(69)80-57(5,6)7)62-45(68)18-21-76-23-25-78-26-24-77-22-19-61-56(75)82-58(8,9)10/h27-28,30,33,35,42-43,49H,13-26,29,31-32H2,1-12H3,(H2-,61,62,64,68,70,75)/p+1/t35?,42?,43-,49-,59-/m0/s1
• InChIKey: REDNCVDZDVRBPQ-HKNFUWLLSA-O
• XLogP: 4.76
• TPSA: 261.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.33
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium?

The IUPAC name of [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium (CID 174297424) is [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium.

What is the SMILES notation for [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium?

The canonical SMILES for [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium is CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)C(CC(=O)OC(C)(C)C)NC(=O)CCOCCOCCOCCNC(=O)OC(C)(C)C)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(C=[N+](C)C)CC3.

What is the InChIKey of [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium?

The InChIKey is REDNCVDZDVRBPQ-HKNFUWLLSA-O. The full InChI is InChI=1S/C59H80FN7O15/c1-13-59(39-27-44-50-37(31-67(44)52(71)38(39)32-79-55(59)74)47-35(30-65(11)12)16-17-36-34(4)40(60)28-41(63-50)48(36)47)81-54(73)49(33(2)3)64-51(70)43-15-14-20-66(43)53(72)42(29-46(69)80-57(5,6)7)62-45(68)18-21-76-23-25-78-26-24-77-22-19-61-56(75)82-58(8,9)10/h27-28,30,33,35,42-43,49H,13-26,29,31-32H2,1-12H3,(H2-,61,62,64,68,70,75)/p+1/t35?,42?,43-,49-,59-/m0/s1.

What are the key properties of [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium?

[(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium has a molecular weight of 1147.33 g/mol, XLogP of 4.76, 23 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-10-ethyl-18-fluoro-19-methyl-10-[(2S)-3-methyl-2-[[(2S)-1-[4-[(2-methylpropan-2-yl)oxy]-2-[3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]oxy-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]methylidene-dimethylazanium is sourced from PubChem (CID 174297424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).