2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

C67H102N12O23S2 — CID 158815037

About 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 158815037) has the molecular formula C67H102N12O23S2 and a molecular weight of 1510.77 g/mol. Its IUPAC name is 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• PubChem CID: 158815037
• Molecular Formula: C67H102N12O23S2
• Molecular Weight: 1510.77 g/mol
• Exact Mass: 1509.68
• IUPAC Name: 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• SMILES: [2H]C([2H])([2H])Oc1ccc2c3c([nH]c2c1CSCCOCCOCCOCCOCCOCCOCCOCCN1C=C(CN2C(=O)CC(C)C2=O)NN1)S(=O)C[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)CC(=O)CNC(=O)[C@@H](CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC1=O)C3
• InChI: InChI=1S/C67H102N12O23S2/c1-6-39(2)47-28-44(81)31-69-61(88)42-26-48-46-7-8-55(95-5)49(37-103-24-23-102-22-21-101-20-19-100-18-17-99-16-15-98-14-13-97-12-11-96-10-9-77-33-43(75-76-77)34-79-58(87)25-40(3)66(79)92)60(46)74-65(48)104(94)38-51(71-57(86)32-70-62(47)89)63(90)72-50(30-56(68)85)67(93)78-35-45(82)29-52(78)64(91)73-59(53(83)27-42)41(4)54(84)36-80/h7-8,33,39-42,45,47,50-52,54,59,74-76,80,82,84H,6,9-32,34-38H2,1-5H3,(H2,68,85)(H,69,88)(H,70,89)(H,71,86)(H,72,90)(H,73,91)/t39-,40?,41-,42+,45+,47-,50-,51+,52-,54-,59-,104?/m0/s1/i5D3
• InChIKey: IKSRVVGBRBGWEM-VDUXBICDSA-N
• XLogP: -3.53
• TPSA: 475.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.77
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The IUPAC name of 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 158815037) is 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

What is the SMILES notation for 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The canonical SMILES for 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is [2H]C([2H])([2H])Oc1ccc2c3c([nH]c2c1CSCCOCCOCCOCCOCCOCCOCCOCCN1C=C(CN2C(=O)CC(C)C2=O)NN1)S(=O)C[C@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)CC)CC(=O)CNC(=O)[C@@H](CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC1=O)C3.

What is the InChIKey of 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The InChIKey is IKSRVVGBRBGWEM-VDUXBICDSA-N. The full InChI is InChI=1S/C67H102N12O23S2/c1-6-39(2)47-28-44(81)31-69-61(88)42-26-48-46-7-8-55(95-5)49(37-103-24-23-102-22-21-101-20-19-100-18-17-99-16-15-98-14-13-97-12-11-96-10-9-77-33-43(75-76-77)34-79-58(87)25-40(3)66(79)92)60(46)74-65(48)104(94)38-51(71-57(86)32-70-62(47)89)63(90)72-50(30-56(68)85)67(93)78-35-45(82)29-52(78)64(91)73-59(53(83)27-42)41(4)54(84)36-80/h7-8,33,39-42,45,47,50-52,54,59,74-76,80,82,84H,6,9-32,34-38H2,1-5H3,(H2,68,85)(H,69,88)(H,70,89)(H,71,86)(H,72,90)(H,73,91)/t39-,40?,41-,42+,45+,47-,50-,51+,52-,54-,59-,104?/m0/s1/i5D3.

What are the key properties of 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide has a molecular weight of 1510.77 g/mol, XLogP of -3.53, 37 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-23-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-22-(trideuteriomethoxy)-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is sourced from PubChem (CID 158815037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).