[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate

C89H121N15O25S — CID 148647145

IUPAC[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate
SMILESCCc1nc2ccc(C(=O)CCCOCCOCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)Nc3ccc(COC(=O)N(C)CCN(C(=O)Oc4ccc5c6c([nH]c5c4)S(=O)C[C@@H]4NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](CC(N)=O)CC4=O)C6)C(C)C)cc3)cc2nc1CC
InChIInChI=1S/C89H121N15O25S/c1-11-48(6)79-85(121)93-41-77(115)98-68-46-130(125)86-62(32-54(82(118)92-42-78(116)100-79)35-73(111)80(50(8)74(112)44-105)101-84(120)69-39-59(107)43-104(69)87(122)56(36-72(68)110)38-76(91)114)61-22-21-60(40-66(61)99-86)129-89(124)103(47(4)5)26-25-102(10)88(123)128-45-52-16-19-57(20-17-52)95-83(119)55(37-75(90)113)34-71(109)51(9)94-81(117)49(7)31-58(106)24-28-127-30-29-126-27-14-15-70(108)53-18-23-65-67(33-53)97-64(13-3)63(12-2)96-65/h16-23,33,40,47-51,54-56,59,68-69,74,79-80,99,105,107,112H,11-15,24-32,34-39,41-46H2,1-10H3,(H2,90,113)(H2,91,114)(H,92,118)(H,93,121)(H,94,117)(H,95,119)(H,98,115)(H,100,116)(H,101,120)/t48-,49+,50-,51-,54-,55-,56-,59+,68-,69-,74-,79-,80-,130?/m0/s1
InChIKeyNLEJIEWSEXBROS-MMWDGJDDSA-N
MW1833.09 g/mol
LogP1.68
Rot. Bonds38

About [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate

[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate (PubChem CID 148647145) has the molecular formula C89H121N15O25S and a molecular weight of 1833.09 g/mol. Its IUPAC name is [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate
PubChem CID148647145
Molecular FormulaC89H121N15O25S
Molecular Weight1833.09 g/mol
Exact Mass1831.84
IUPAC Name[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate
SMILESCCc1nc2ccc(C(=O)CCCOCCOCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)Nc3ccc(COC(=O)N(C)CCN(C(=O)Oc4ccc5c6c([nH]c5c4)S(=O)C[C@@H]4NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](CC(N)=O)CC4=O)C6)C(C)C)cc3)cc2nc1CC
InChIInChI=1S/C89H121N15O25S/c1-11-48(6)79-85(121)93-41-77(115)98-68-46-130(125)86-62(32-54(82(118)92-42-78(116)100-79)35-73(111)80(50(8)74(112)44-105)101-84(120)69-39-59(107)43-104(69)87(122)56(36-72(68)110)38-76(91)114)61-22-21-60(40-66(61)99-86)129-89(124)103(47(4)5)26-25-102(10)88(123)128-45-52-16-19-57(20-17-52)95-83(119)55(37-75(90)113)34-71(109)51(9)94-81(117)49(7)31-58(106)24-28-127-30-29-126-27-14-15-70(108)53-18-23-65-67(33-53)97-64(13-3)63(12-2)96-65/h16-23,33,40,47-51,54-56,59,68-69,74,79-80,99,105,107,112H,11-15,24-32,34-39,41-46H2,1-10H3,(H2,90,113)(H2,91,114)(H,92,118)(H,93,121)(H,94,117)(H,95,119)(H,98,115)(H,100,116)(H,101,120)/t48-,49+,50-,51-,54-,55-,56-,59+,68-,69-,74-,79-,80-,130?/m0/s1
InChIKeyNLEJIEWSEXBROS-MMWDGJDDSA-N
XLogP1.68
TPSA592.41 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.09
LogP ≤ 51.68
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate?
The IUPAC name of [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate (CID 148647145) is [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate is CCc1nc2ccc(C(=O)CCCOCCOCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](CC(N)=O)C(=O)Nc3ccc(COC(=O)N(C)CCN(C(=O)Oc4ccc5c6c([nH]c5c4)S(=O)C[C@@H]4NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](CC(N)=O)CC4=O)C6)C(C)C)cc3)cc2nc1CC.
What is the InChIKey of [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate?
The InChIKey is NLEJIEWSEXBROS-MMWDGJDDSA-N. The full InChI is InChI=1S/C89H121N15O25S/c1-11-48(6)79-85(121)93-41-77(115)98-68-46-130(125)86-62(32-54(82(118)92-42-78(116)100-79)35-73(111)80(50(8)74(112)44-105)101-84(120)69-39-59(107)43-104(69)87(122)56(36-72(68)110)38-76(91)114)61-22-21-60(40-66(61)99-86)129-89(124)103(47(4)5)26-25-102(10)88(123)128-45-52-16-19-57(20-17-52)95-83(119)55(37-75(90)113)34-71(109)51(9)94-81(117)49(7)31-58(106)24-28-127-30-29-126-27-14-15-70(108)53-18-23-65-67(33-53)97-64(13-3)63(12-2)96-65/h16-23,33,40,47-51,54-56,59,68-69,74,79-80,99,105,107,112H,11-15,24-32,34-39,41-46H2,1-10H3,(H2,90,113)(H2,91,114)(H,92,118)(H,93,121)(H,94,117)(H,95,119)(H,98,115)(H,100,116)(H,101,120)/t48-,49+,50-,51-,54-,55-,56-,59+,68-,69-,74-,79-,80-,130?/m0/s1.
What are the key properties of [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate?
[4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate has a molecular weight of 1833.09 g/mol, XLogP of 1.68, 38 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5S)-2-(2-amino-2-oxoethyl)-5-[[(2R)-6-[2-[4-(2,3-diethylquinoxalin-6-yl)-4-oxobutoxy]ethoxy]-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoyl]amino]phenyl]methyl N-[2-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-propan-2-ylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 148647145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).