2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

C98H134N22O33S2 — CID 164959000

About 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 164959000) has the molecular formula C98H134N22O33S2 and a molecular weight of 2212.40 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[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-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• PubChem CID: 164959000
• Molecular Formula: C98H134N22O33S2
• Molecular Weight: 2212.40 g/mol
• Exact Mass: 2210.89
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(OCCCCCCN5C(=O)C=CC5=O)ccc34)S(=O)(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(OCCCCCCN5C(=O)C=CC5=O)ccc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
• InChI: InChI=1S/C49H67N11O17S.C49H67N11O16S/c1-4-24(2)41-46(72)52-19-37(65)53-33-23-78(75,76)48-29(28-10-9-27(16-30(28)56-48)77-14-8-6-5-7-13-59-39(67)11-12-40(59)68)17-31(43(69)51-20-38(66)57-41)54-47(73)42(25(3)35(63)22-61)58-45(71)34-15-26(62)21-60(34)49(74)32(18-36(50)64)55-44(33)70;1-4-24(2)41-46(72)52-19-37(65)53-33-23-77(75)48-29(28-10-9-27(16-30(28)56-48)76-14-8-6-5-7-13-59-39(67)11-12-40(59)68)17-31(43(69)51-20-38(66)57-41)54-47(73)42(25(3)35(63)22-61)58-45(71)34-15-26(62)21-60(34)49(74)32(18-36(50)64)55-44(33)70/h9-12,16,24-26,31-35,41-42,56,61-63H,4-8,13-15,17-23H2,1-3H3,(H2,50,64)(H,51,69)(H,52,72)(H,53,65)(H,54,73)(H,55,70)(H,57,66)(H,58,71);9-12,16,24-26,31-35,41-42,56,61-63H,4-8,13-15,17-23H2,1-3H3,(H2,50,64)(H,51,69)(H,52,72)(H,53,65)(H,54,73)(H,55,70)(H,57,66)(H,58,71)/t24-,25-,26+,31-,32-,33-,34-,35-,41-,42-;24-,25-,26+,31-,32-,33-,34-,35-,41-,42-,77?/m00/s1
• InChIKey: BOHRSTFDLXHBRZ-NINWIVAQSA-N
• XLogP: -9.86
• TPSA: 831.59 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2212.40
LogP ≤ 5	-9.86
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

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-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[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-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 164959000) is 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[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-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[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-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(OCCCCCCN5C(=O)C=CC5=O)ccc34)S(=O)(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(OCCCCCCN5C(=O)C=CC5=O)ccc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The InChIKey is BOHRSTFDLXHBRZ-NINWIVAQSA-N. The full InChI is InChI=1S/C49H67N11O17S.C49H67N11O16S/c1-4-24(2)41-46(72)52-19-37(65)53-33-23-78(75,76)48-29(28-10-9-27(16-30(28)56-48)77-14-8-6-5-7-13-59-39(67)11-12-40(59)68)17-31(43(69)51-20-38(66)57-41)54-47(73)42(25(3)35(63)22-61)58-45(71)34-15-26(62)21-60(34)49(74)32(18-36(50)64)55-44(33)70;1-4-24(2)41-46(72)52-19-37(65)53-33-23-77(75)48-29(28-10-9-27(16-30(28)56-48)76-14-8-6-5-7-13-59-39(67)11-12-40(59)68)17-31(43(69)51-20-38(66)57-41)54-47(73)42(25(3)35(63)22-61)58-45(71)34-15-26(62)21-60(34)49(74)32(18-36(50)64)55-44(33)70/h9-12,16,24-26,31-35,41-42,56,61-63H,4-8,13-15,17-23H2,1-3H3,(H2,50,64)(H,51,69)(H,52,72)(H,53,65)(H,54,73)(H,55,70)(H,57,66)(H,58,71);9-12,16,24-26,31-35,41-42,56,61-63H,4-8,13-15,17-23H2,1-3H3,(H2,50,64)(H,51,69)(H,52,72)(H,53,65)(H,54,73)(H,55,70)(H,57,66)(H,58,71)/t24-,25-,26+,31-,32-,33-,34-,35-,41-,42-;24-,25-,26+,31-,32-,33-,34-,35-,41-,42-,77?/m00/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[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 2212.40 g/mol, XLogP of -9.86, 30 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-22-[6-(2,5-dioxopyrrol-1-yl)hexoxy]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[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 164959000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).