(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid

C68H83FN12O18 — CID 126512390

About (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid

(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid (PubChem CID 126512390) has the molecular formula C68H83FN12O18 and a molecular weight of 1375.48 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid
• PubChem CID: 126512390
• Molecular Formula: C68H83FN12O18
• Molecular Weight: 1375.48 g/mol
• Exact Mass: 1374.59
• IUPAC Name: (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid
• 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@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C68H83FN12O18/c1-6-68(97)42-29-49-60-40(35-81(49)64(94)41(42)36-98-65(68)95)59-44(22-21-39-37(2)43(69)30-46(78-60)58(39)59)75-51(83)20-15-26-70-52(84)32-73-61(91)47(28-38-16-9-7-10-17-38)77-54(86)34-72-53(85)33-74-62(92)48(31-57(89)90)79-63(93)45(18-12-13-25-71-66(96)99-67(3,4)5)76-50(82)19-11-8-14-27-80-55(87)23-24-56(80)88/h7,9-10,16-17,23-24,29-30,44-45,47-48,97H,6,8,11-15,18-22,25-28,31-36H2,1-5H3,(H,70,84)(H,71,96)(H,72,85)(H,73,91)(H,74,92)(H,75,83)(H,76,82)(H,77,86)(H,79,93)(H,89,90)/t44-,45-,47-,48-,68-/m0/s1
• InChIKey: QBQLXDVYXVPEIL-TWIAOTSUSA-N
• XLogP: 1.23
• TPSA: 427.23 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.48
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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 (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid (CID 126512390) is (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid 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@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid?

The InChIKey is QBQLXDVYXVPEIL-TWIAOTSUSA-N. The full InChI is InChI=1S/C68H83FN12O18/c1-6-68(97)42-29-49-60-40(35-81(49)64(94)41(42)36-98-65(68)95)59-44(22-21-39-37(2)43(69)30-46(78-60)58(39)59)75-51(83)20-15-26-70-52(84)32-73-61(91)47(28-38-16-9-7-10-17-38)77-54(86)34-72-53(85)33-74-62(92)48(31-57(89)90)79-63(93)45(18-12-13-25-71-66(96)99-67(3,4)5)76-50(82)19-11-8-14-27-80-55(87)23-24-56(80)88/h7,9-10,16-17,23-24,29-30,44-45,47-48,97H,6,8,11-15,18-22,25-28,31-36H2,1-5H3,(H,70,84)(H,71,96)(H,72,85)(H,73,91)(H,74,92)(H,75,83)(H,76,82)(H,77,86)(H,79,93)(H,89,90)/t44-,45-,47-,48-,68-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid?

(3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid has a molecular weight of 1375.48 g/mol, XLogP of 1.23, 33 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[[2-[[2-[[(2S)-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-oxobutanoic acid is sourced from PubChem (CID 126512390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).