2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate

C102H151N17O30S6 — CID 157376776

About 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate

2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate (PubChem CID 157376776) has the molecular formula C102H151N17O30S6 and a molecular weight of 2287.82 g/mol. Its IUPAC name is 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate.

Molecular Properties

• Compound Name: 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate
• PubChem CID: 157376776
• Molecular Formula: C102H151N17O30S6
• Molecular Weight: 2287.82 g/mol
• Exact Mass: 2285.91
• IUPAC Name: 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(OCCC(C)(C)SSCCCC(=O)OC(C)(C)C)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(OCCC(C)(C)SSCCN)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C54H80N8O16S3.C48H71N9O14S3/c1-9-28(2)46-50(74)57-23-43(69)58-37-27-81(76)51-35(34-13-12-33(22-36(34)59-51)77-15-14-54(7,8)80-79-16-10-11-45(71)78-53(4,5)6)17-30(48(72)56-24-44(70)60-46)18-40(66)47(29(3)41(67)26-63)61-49(73)38-21-32(64)25-62(38)52(75)31(19-39(37)65)20-42(55)68;1-6-24(2)41-45(68)52-19-39(64)53-33-23-74(70)46-31(30-8-7-29(18-32(30)54-46)71-11-9-48(4,5)73-72-12-10-49)13-26(43(66)51-20-40(65)55-41)14-36(61)42(25(3)37(62)22-58)56-44(67)34-17-28(59)21-57(34)47(69)27(15-35(33)60)16-38(50)63/h12-13,22,28-32,37-38,41,46-47,59,63-64,67H,9-11,14-21,23-27H2,1-8H3,(H2,55,68)(H,56,72)(H,57,74)(H,58,69)(H,60,70)(H,61,73);7-8,18,24-28,33-34,37,41-42,54,58-59,62H,6,9-17,19-23,49H2,1-5H3,(H2,50,63)(H,51,66)(H,52,68)(H,53,64)(H,55,65)(H,56,67)/t28-,29-,30?,31-,32?,37?,38-,41-,46-,47-,81+;24-,25-,26?,27-,28?,33?,34-,37-,41-,42-,74+/m00/s1
• InChIKey: BKKKQPQHJRUYFN-ZFZKDAAOSA-N
• XLogP: -0.95
• TPSA: 743.96 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.82
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate?

The IUPAC name of 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate (CID 157376776) is 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate.

What is the SMILES notation for 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate?

The canonical SMILES for 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(OCCC(C)(C)SSCCCC(=O)OC(C)(C)C)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@](=O)c3[nH]c4cc(OCCC(C)(C)SSCCN)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate?

The InChIKey is BKKKQPQHJRUYFN-ZFZKDAAOSA-N. The full InChI is InChI=1S/C54H80N8O16S3.C48H71N9O14S3/c1-9-28(2)46-50(74)57-23-43(69)58-37-27-81(76)51-35(34-13-12-33(22-36(34)59-51)77-15-14-54(7,8)80-79-16-10-11-45(71)78-53(4,5)6)17-30(48(72)56-24-44(70)60-46)18-40(66)47(29(3)41(67)26-63)61-49(73)38-21-32(64)25-62(38)52(75)31(19-39(37)65)20-42(55)68;1-6-24(2)41-45(68)52-19-39(64)53-33-23-74(70)46-31(30-8-7-29(18-32(30)54-46)71-11-9-48(4,5)73-72-12-10-49)13-26(43(66)51-20-40(65)55-41)14-36(61)42(25(3)37(62)22-58)56-44(67)34-17-28(59)21-57(34)47(69)27(15-35(33)60)16-38(50)63/h12-13,22,28-32,37-38,41,46-47,59,63-64,67H,9-11,14-21,23-27H2,1-8H3,(H2,55,68)(H,56,72)(H,57,74)(H,58,69)(H,60,70)(H,61,73);7-8,18,24-28,33-34,37,41-42,54,58-59,62H,6,9-17,19-23,49H2,1-5H3,(H2,50,63)(H,51,66)(H,52,68)(H,53,64)(H,55,65)(H,56,67)/t28-,29-,30?,31-,32?,37?,38-,41-,46-,47-,81+;24-,25-,26?,27-,28?,33?,34-,37-,41-,42-,74+/m00/s1.

What are the key properties of 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate?

2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate has a molecular weight of 2287.82 g/mol, XLogP of -0.95, 32 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S,13S,27R,34S)-22-[3-(2-aminoethyldisulfanyl)-3-methylbutoxy]-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-4-yl]acetamide;tert-butyl 4-[[4-[[(4S,10S,13S,27R,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]oxy]-2-methylbutan-2-yl]disulfanyl]butanoate is sourced from PubChem (CID 157376776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).