tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C67H75FN10O17 — CID 168849215

About tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 168849215) has the molecular formula C67H75FN10O17 and a molecular weight of 1311.39 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 168849215
• Molecular Formula: C67H75FN10O17
• Molecular Weight: 1311.39 g/mol
• Exact Mass: 1310.53
• IUPAC Name: tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](Cc1ccccc1)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C67H75FN10O17/c1-9-67(91)42-26-47-58-40(31-77(47)62(88)41(42)34-92-63(67)89)57-44(21-20-39-36(2)43(68)27-45(74-58)56(39)57)75-61(87)49(25-38-18-14-11-15-19-38)93-35-72-51(80)29-70-59(85)46(24-37-16-12-10-13-17-37)73-52(81)30-69-50(79)28-71-60(86)48(78-53(82)22-23-54(78)83)32-76(64(90)95-66(6,7)8)33-55(84)94-65(3,4)5/h10-19,22-23,26-27,44,46,48-49,91H,9,20-21,24-25,28-35H2,1-8H3,(H,69,79)(H,70,85)(H,71,86)(H,72,80)(H,73,81)(H,75,87)/t44-,46-,48-,49-,67-/m0/s1
• InChIKey: QEAOPVGQWHHVPS-MFRAJLOESA-N
• XLogP: 2.28
• TPSA: 358.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.39
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 168849215) is tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](Cc1ccccc1)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1C(=O)C=CC1=O)CC3.

What is the InChIKey of tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is QEAOPVGQWHHVPS-MFRAJLOESA-N. The full InChI is InChI=1S/C67H75FN10O17/c1-9-67(91)42-26-47-58-40(31-77(47)62(88)41(42)34-92-63(67)89)57-44(21-20-39-36(2)43(68)27-45(74-58)56(39)57)75-61(87)49(25-38-18-14-11-15-19-38)93-35-72-51(80)29-70-59(85)46(24-37-16-12-10-13-17-37)73-52(81)30-69-50(79)28-71-60(86)48(78-53(82)22-23-54(78)83)32-76(64(90)95-66(6,7)8)33-55(84)94-65(3,4)5/h10-19,22-23,26-27,44,46,48-49,91H,9,20-21,24-25,28-35H2,1-8H3,(H,69,79)(H,70,85)(H,71,86)(H,72,80)(H,73,81)(H,75,87)/t44-,46-,48-,49-,67-/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 1311.39 g/mol, XLogP of 2.28, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 168849215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).