tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate

C57H65FN8O14 — CID 126512215

About tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate

tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate (PubChem CID 126512215) has the molecular formula C57H65FN8O14 and a molecular weight of 1105.19 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate
• PubChem CID: 126512215
• Molecular Formula: C57H65FN8O14
• Molecular Weight: 1105.19 g/mol
• Exact Mass: 1104.46
• IUPAC Name: tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate
• 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)COC[C@H](CC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C57H65FN8O14/c1-6-57(77)37-23-42-52-35(27-66(42)54(75)36(37)29-79-55(57)76)51-39(17-16-34-31(2)38(58)24-40(64-52)50(34)51)62-45(69)26-60-53(74)41(21-32-13-9-7-10-14-32)63-44(68)25-59-46(70)30-78-28-33(22-49(73)80-56(3,4)5)61-43(67)15-11-8-12-20-65-47(71)18-19-48(65)72/h7,9-10,13-14,18-19,23-24,33,39,41,77H,6,8,11-12,15-17,20-22,25-30H2,1-5H3,(H,59,70)(H,60,74)(H,61,67)(H,62,69)(H,63,68)/t33-,39-,41-,57-/m0/s1
• InChIKey: MTWBTNLKJCPEJI-PEGFCCAJSA-N
• XLogP: 2.31
• TPSA: 299.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.19
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	6
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 (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate?

The IUPAC name of tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate (CID 126512215) is tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate.

What is the SMILES notation for tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate?

The canonical SMILES for tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate 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)COC[C@H](CC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate?

The InChIKey is MTWBTNLKJCPEJI-PEGFCCAJSA-N. The full InChI is InChI=1S/C57H65FN8O14/c1-6-57(77)37-23-42-52-35(27-66(42)54(75)36(37)29-79-55(57)76)51-39(17-16-34-31(2)38(58)24-40(64-52)50(34)51)62-45(69)26-60-53(74)41(21-32-13-9-7-10-14-32)63-44(68)25-59-46(70)30-78-28-33(22-49(73)80-56(3,4)5)61-43(67)15-11-8-12-20-65-47(71)18-19-48(65)72/h7,9-10,13-14,18-19,23-24,33,39,41,77H,6,8,11-12,15-17,20-22,25-30H2,1-5H3,(H,59,70)(H,60,74)(H,61,67)(H,62,69)(H,63,68)/t33-,39-,41-,57-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate?

tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate has a molecular weight of 1105.19 g/mol, XLogP of 2.31, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[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-oxoethoxy]butanoate is sourced from PubChem (CID 126512215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).