N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide

C53H64FN9O11 — CID 170089416

About N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide

N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide (PubChem CID 170089416) has the molecular formula C53H64FN9O11 and a molecular weight of 1022.14 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide
• PubChem CID: 170089416
• Molecular Formula: C53H64FN9O11
• Molecular Weight: 1022.14 g/mol
• Exact Mass: 1021.47
• IUPAC Name: N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide
• SMILES: CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N(C)C(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCNC(=O)C(C)C)CC3
• InChI: InChI=1S/C53H64FN9O11/c1-6-32-34-20-41-49-35(25-63(41)52(71)36(34)26-74-53(32)72)48-40(17-16-33-30(4)37(54)21-38(61-49)47(33)48)62(5)46(68)27-73-28-59-44(66)23-58-51(70)39(19-31-13-9-7-10-14-31)60-45(67)24-57-43(65)22-56-42(64)15-11-8-12-18-55-50(69)29(2)3/h7,9-10,13-14,20-21,29,32,39-40H,6,8,11-12,15-19,22-28H2,1-5H3,(H,55,69)(H,56,64)(H,57,65)(H,58,70)(H,59,66)(H,60,67)/t32?,39-,40-/m0/s1
• InChIKey: QLWWEUOTLFERMM-GRTIPQRBSA-N
• XLogP: 2.37
• TPSA: 265.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.14
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide?

The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide (CID 170089416) is N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide.

What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide?

The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide is CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N(C)C(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCNC(=O)C(C)C)CC3.

What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide?

The InChIKey is QLWWEUOTLFERMM-GRTIPQRBSA-N. The full InChI is InChI=1S/C53H64FN9O11/c1-6-32-34-20-41-49-35(25-63(41)52(71)36(34)26-74-53(32)72)48-40(17-16-33-30(4)37(54)21-38(61-49)47(33)48)62(5)46(68)27-73-28-59-44(66)23-58-51(70)39(19-31-13-9-7-10-14-31)60-45(67)24-57-43(65)22-56-42(64)15-11-8-12-18-55-50(69)29(2)3/h7,9-10,13-14,20-21,29,32,39-40H,6,8,11-12,15-19,22-28H2,1-5H3,(H,55,69)(H,56,64)(H,57,65)(H,58,70)(H,59,66)(H,60,67)/t32?,39-,40-/m0/s1.

What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide?

N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide has a molecular weight of 1022.14 g/mol, XLogP of 2.37, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-[[2-[[(23S)-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-23-yl]-methylamino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-methylpropanoylamino)hexanamide is sourced from PubChem (CID 170089416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).