2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid

C72H102N14O23S4 — CID 149240791

About 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid

2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid (PubChem CID 149240791) has the molecular formula C72H102N14O23S4 and a molecular weight of 1659.95 g/mol. Its IUPAC name is 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid
• PubChem CID: 149240791
• Molecular Formula: C72H102N14O23S4
• Molecular Weight: 1659.95 g/mol
• Exact Mass: 1658.61
• IUPAC Name: 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid
• SMILES: CCc1nc2ccc(C(=O)NCCOCCOCCC(=O)NC(C(=O)NCCS(=O)(=O)O)C(C)(C)SSCCN(C)C(=O)Oc3ccc4c5c([nH]c4c3)S(=O)C[C@@H]3NC(=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]4C[C@@H](O)CN4C(=O)[C@H](CC(N)=O)CC3=O)C5)cc2nc1CC
• InChI: InChI=1S/C72H102N14O23S4/c1-9-38(4)61-67(99)77-33-59(94)80-52-37-112(103)69-46(26-41(65(97)76-34-60(95)82-61)28-55(90)62(39(5)56(91)36-87)84-66(98)53-31-43(88)35-86(53)70(101)42(29-54(52)89)30-57(73)92)45-14-13-44(32-50(45)81-69)109-71(102)85(8)19-24-110-111-72(6,7)63(68(100)75-18-25-113(104,105)106)83-58(93)16-20-107-22-23-108-21-17-74-64(96)40-12-15-49-51(27-40)79-48(11-3)47(10-2)78-49/h12-15,27,32,38-39,41-43,52-53,56,61-63,81,87-88,91H,9-11,16-26,28-31,33-37H2,1-8H3,(H2,73,92)(H,74,96)(H,75,100)(H,76,97)(H,77,99)(H,80,94)(H,82,95)(H,83,93)(H,84,98)(H,104,105,106)/t38-,39-,41-,42-,43+,52-,53-,56-,61-,62-,63?,112?/m0/s1
• InChIKey: XMDMDPRROIXBCV-FYJRFEIZSA-N
• XLogP: -1.44
• TPSA: 552.04 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.95
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid (CID 149240791) is 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid is CCc1nc2ccc(C(=O)NCCOCCOCCC(=O)NC(C(=O)NCCS(=O)(=O)O)C(C)(C)SSCCN(C)C(=O)Oc3ccc4c5c([nH]c4c3)S(=O)C[C@@H]3NC(=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]4C[C@@H](O)CN4C(=O)[C@H](CC(N)=O)CC3=O)C5)cc2nc1CC.

What is the InChIKey of 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid?

The InChIKey is XMDMDPRROIXBCV-FYJRFEIZSA-N. The full InChI is InChI=1S/C72H102N14O23S4/c1-9-38(4)61-67(99)77-33-59(94)80-52-37-112(103)69-46(26-41(65(97)76-34-60(95)82-61)28-55(90)62(39(5)56(91)36-87)84-66(98)53-31-43(88)35-86(53)70(101)42(29-54(52)89)30-57(73)92)45-14-13-44(32-50(45)81-69)109-71(102)85(8)19-24-110-111-72(6,7)63(68(100)75-18-25-113(104,105)106)83-58(93)16-20-107-22-23-108-21-17-74-64(96)40-12-15-49-51(27-40)79-48(11-3)47(10-2)78-49/h12-15,27,32,38-39,41-43,52-53,56,61-63,81,87-88,91H,9-11,16-26,28-31,33-37H2,1-8H3,(H2,73,92)(H,74,96)(H,75,100)(H,76,97)(H,77,99)(H,80,94)(H,82,95)(H,83,93)(H,84,98)(H,104,105,106)/t38-,39-,41-,42-,43+,52-,53-,56-,61-,62-,63?,112?/m0/s1.

What are the key properties of 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid?

2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid has a molecular weight of 1659.95 g/mol, XLogP of -1.44, 31 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[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-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[(2,3-diethylquinoxaline-6-carbonyl)amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 149240791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).