3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide

C76H85FN14O13 — CID 174311020

About 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide

3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 174311020) has the molecular formula C76H85FN14O13 and a molecular weight of 1421.60 g/mol. Its IUPAC name is 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 174311020
• Molecular Formula: C76H85FN14O13
• Molecular Weight: 1421.60 g/mol
• Exact Mass: 1420.64
• IUPAC Name: 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N4Cc5ccccc5-c5nnn(C)c5-c5ccccc54)CC2)CC1)CC3
• InChI: InChI=1S/C76H85FN14O13/c1-4-76(102)53-35-59-68-51(41-91(59)73(100)52(53)42-104-74(76)101)67-55(19-18-48-44(2)54(77)36-56(85-68)66(48)67)82-43-83-62(94)38-81-72(99)57(34-45-12-6-5-7-13-45)84-63(95)39-80-61(93)37-79-60(92)23-32-103-33-24-64(96)89-30-27-75(28-31-89)25-20-46(21-26-75)71(98)78-29-22-65(97)90-40-47-14-8-9-15-49(47)69-70(88(3)87-86-69)50-16-10-11-17-58(50)90/h5-17,35-36,46,55,57,82,102H,4,18-34,37-43H2,1-3H3,(H,78,98)(H,79,92)(H,80,93)(H,81,99)(H,83,94)(H,84,95)/t55-,57-,76-/m0/s1
• InChIKey: APBHVROLRZPRCH-HJBYDJJESA-N
• XLogP: 4.37
• TPSA: 348.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide (CID 174311020) is 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCC(=O)N1CCC2(CCC(C(=O)NCCC(=O)N4Cc5ccccc5-c5nnn(C)c5-c5ccccc54)CC2)CC1)CC3.

What is the InChIKey of 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide?

The InChIKey is APBHVROLRZPRCH-HJBYDJJESA-N. The full InChI is InChI=1S/C76H85FN14O13/c1-4-76(102)53-35-59-68-51(41-91(59)73(100)52(53)42-104-74(76)101)67-55(19-18-48-44(2)54(77)36-56(85-68)66(48)67)82-43-83-62(94)38-81-72(99)57(34-45-12-6-5-7-13-45)84-63(95)39-80-61(93)37-79-60(92)23-32-103-33-24-64(96)89-30-27-75(28-31-89)25-20-46(21-26-75)71(98)78-29-22-65(97)90-40-47-14-8-9-15-49(47)69-70(88(3)87-86-69)50-16-10-11-17-58(50)90/h5-17,35-36,46,55,57,82,102H,4,18-34,37-43H2,1-3H3,(H,78,98)(H,79,92)(H,80,93)(H,81,99)(H,83,94)(H,84,95)/t55-,57-,76-/m0/s1.

What are the key properties of 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide?

3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 1421.60 g/mol, XLogP of 4.37, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[2-[[2-[[(2S)-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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]propanoyl]-N-[3-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 174311020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).