tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate

C61H71FN10O15 — CID 166863376

About tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate

tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (PubChem CID 166863376) has the molecular formula C61H71FN10O15 and a molecular weight of 1203.29 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
• PubChem CID: 166863376
• Molecular Formula: C61H71FN10O15
• Molecular Weight: 1203.29 g/mol
• Exact Mass: 1202.51
• IUPAC Name: tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C61H71FN10O15/c1-6-61(85)38-25-44-55-36(31-72(44)58(83)37(38)32-86-59(61)84)54-40(19-18-35-33(2)39(62)26-41(70-55)53(35)54)67-46(74)17-13-22-63-47(75)28-65-56(81)42(24-34-14-9-7-10-15-34)69-49(77)30-64-48(76)29-66-57(82)43(27-52(80)87-60(3,4)5)68-45(73)16-11-8-12-23-71-50(78)20-21-51(71)79/h7,9-10,14-15,20-21,25-26,40,42-43,85H,6,8,11-13,16-19,22-24,27-32H2,1-5H3,(H,63,75)(H,64,76)(H,65,81)(H,66,82)(H,67,74)(H,68,73)(H,69,77)/t40-,42?,43-,61-/m0/s1
• InChIKey: ZSWXYBADNRVJHX-CXWSNOBASA-N
• XLogP: 1.31
• TPSA: 348.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.29
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate (CID 166863376) is tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[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-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

The InChIKey is ZSWXYBADNRVJHX-CXWSNOBASA-N. The full InChI is InChI=1S/C61H71FN10O15/c1-6-61(85)38-25-44-55-36(31-72(44)58(83)37(38)32-86-59(61)84)54-40(19-18-35-33(2)39(62)26-41(70-55)53(35)54)67-46(74)17-13-22-63-47(75)28-65-56(81)42(24-34-14-9-7-10-15-34)69-49(77)30-64-48(76)29-66-57(82)43(27-52(80)87-60(3,4)5)68-45(73)16-11-8-12-23-71-50(78)20-21-51(71)79/h7,9-10,14-15,20-21,25-26,40,42-43,85H,6,8,11-13,16-19,22-24,27-32H2,1-5H3,(H,63,75)(H,64,76)(H,65,81)(H,66,82)(H,67,74)(H,68,73)(H,69,77)/t40-,42?,43-,61-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate?

tert-butyl (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-[[2-[[2-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate has a molecular weight of 1203.29 g/mol, XLogP of 1.31, 26 rotatable bonds, 8 hydrogen bond donors, and 17 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-[[1-[[2-[[4-[[(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]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 166863376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).