tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

C60H71FN10O14 — CID 118567446

About tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (PubChem CID 118567446) has the molecular formula C60H71FN10O14 and a molecular weight of 1175.28 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 118567446
• Molecular Formula: C60H71FN10O14
• Molecular Weight: 1175.28 g/mol
• Exact Mass: 1174.51
• IUPAC Name: tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C60H71FN10O14/c1-6-60(83)38-26-44-53-36(31-71(44)56(80)37(38)32-84-57(60)81)52-40(20-19-35-33(2)39(61)27-42(69-53)51(35)52)66-48(75)30-65-55(79)43(25-34-15-9-7-10-16-34)68-47(74)29-63-46(73)28-64-54(78)41(17-12-13-23-62-58(82)85-59(3,4)5)67-45(72)18-11-8-14-24-70-49(76)21-22-50(70)77/h7,9-10,15-16,21-22,26-27,40-41,43,83H,6,8,11-14,17-20,23-25,28-32H2,1-5H3,(H,62,82)(H,63,73)(H,64,78)(H,65,79)(H,66,75)(H,67,72)(H,68,74)/t40-,41-,43-,60-/m0/s1
• InChIKey: DFOVZYBUJDMMLU-STJNJDRQSA-N
• XLogP: 2.37
• TPSA: 331.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.28
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (CID 118567446) is tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

The InChIKey is DFOVZYBUJDMMLU-STJNJDRQSA-N. The full InChI is InChI=1S/C60H71FN10O14/c1-6-60(83)38-26-44-53-36(31-71(44)56(80)37(38)32-84-57(60)81)52-40(20-19-35-33(2)39(61)27-42(69-53)51(35)52)66-48(75)30-65-55(79)43(25-34-15-9-7-10-16-34)68-47(74)29-63-46(73)28-64-54(78)41(17-12-13-23-62-58(82)85-59(3,4)5)67-45(72)18-11-8-14-24-70-49(76)21-22-50(70)77/h7,9-10,15-16,21-22,26-27,40-41,43,83H,6,8,11-14,17-20,23-25,28-32H2,1-5H3,(H,62,82)(H,63,73)(H,64,78)(H,65,79)(H,66,75)(H,67,72)(H,68,74)/t40-,41-,43-,60-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1175.28 g/mol, XLogP of 2.37, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 118567446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).