3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide

C74H93FN10O12 — CID 174306230

About 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide

3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 174306230) has the molecular formula C74H93FN10O12 and a molecular weight of 1333.61 g/mol. Its IUPAC name is 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 174306230
• Molecular Formula: C74H93FN10O12
• Molecular Weight: 1333.61 g/mol
• Exact Mass: 1332.70
• IUPAC Name: 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide
• SMILES: C=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCNC(=O)C1CCC2(CC1)CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H]1CCc3c(C)c(F)cc4nc5c(c1c34)Cn1c-5cc3c(c1=O)COC(=O)[C@]3(O)CC)C(C)C)CC2
• InChI: InChI=1S/C74H93FN10O12/c1-7-46-16-10-11-18-49(46)41-84(58-20-13-12-17-47(58)8-2)63(89)25-33-77-68(90)48-23-28-73(29-24-48)30-34-83(35-31-73)62(88)27-37-96-36-26-60(86)82-66(44(4)5)70(92)81-56(19-14-15-32-76)69(91)78-40-61(87)79-55-22-21-50-45(6)54(75)39-57-64(50)65(55)51-42-85-59(67(51)80-57)38-53-52(71(85)93)43-97-72(94)74(53,95)9-3/h8,10-13,16-18,20,38-39,44,48,55-56,66,95H,2,7,9,14-15,19,21-37,40-43,76H2,1,3-6H3,(H,77,90)(H,78,91)(H,79,87)(H,81,92)(H,82,86)/t55-,56-,66-,74-/m0/s1
• InChIKey: KBFMJSUDWWOWTB-XLNNDDDESA-N
• XLogP: 7.04
• TPSA: 302.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.61
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide (CID 174306230) is 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide is C=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCNC(=O)C1CCC2(CC1)CCN(C(=O)CCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H]1CCc3c(C)c(F)cc4nc5c(c1c34)Cn1c-5cc3c(c1=O)COC(=O)[C@]3(O)CC)C(C)C)CC2.

What is the InChIKey of 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The InChIKey is KBFMJSUDWWOWTB-XLNNDDDESA-N. The full InChI is InChI=1S/C74H93FN10O12/c1-7-46-16-10-11-18-49(46)41-84(58-20-13-12-17-47(58)8-2)63(89)25-33-77-68(90)48-23-28-73(29-24-48)30-34-83(35-31-73)62(88)27-37-96-36-26-60(86)82-66(44(4)5)70(92)81-56(19-14-15-32-76)69(91)78-40-61(87)79-55-22-21-50-45(6)54(75)39-57-64(50)65(55)51-42-85-59(67(51)80-57)38-53-52(71(85)93)43-97-72(94)74(53,95)9-3/h8,10-13,16-18,20,38-39,44,48,55-56,66,95H,2,7,9,14-15,19,21-37,40-43,76H2,1,3-6H3,(H,77,90)(H,78,91)(H,79,87)(H,81,92)(H,82,86)/t55-,56-,66-,74-/m0/s1.

What are the key properties of 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide?

3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 1333.61 g/mol, XLogP of 7.04, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[(2S)-1-[[(2S)-6-amino-1-[[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-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propanoyl]-N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 174306230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).