(2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate

C106H147N19O27S6 — CID 161009191

About (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate (PubChem CID 161009191) has the molecular formula C106H147N19O27S6 and a molecular weight of 2311.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate
• PubChem CID: 161009191
• Molecular Formula: C106H147N19O27S6
• Molecular Weight: 2311.85 g/mol
• Exact Mass: 2309.90
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate
• SMILES: CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CCC(C)SSCCCN(CCSSC(C)CCC(=O)Cc5ccc6[nH]c7c(c6c5)C[C@@H]5NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS7)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC5=O)C(=O)CCC(=O)ON5C(=O)CCC5=O)cc4c3C[C@H](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2
• InChI: InChI=1S/C106H147N19O27S6/c1-11-53(5)92-81(132)37-61-36-70-68-34-59(18-22-72(68)116-103(70)153-51-75(113-84(135)45-111-100(147)93(54(6)12-2)118-86(137)47-109-96(61)143)79(130)38-62(40-82(107)133)105(150)123-49-66(128)42-77(123)98(145)120-92)32-64(126)20-16-57(9)157-155-30-15-28-122(88(139)26-27-91(142)152-125-89(140)24-25-90(125)141)29-31-156-158-58(10)17-21-65(127)33-60-19-23-73-69(35-60)71-44-74-97(144)110-48-87(138)119-94(55(7)13-3)101(148)112-46-85(136)114-76(52-154-104(71)117-73)80(131)39-63(41-83(108)134)106(151)124-50-67(129)43-78(124)99(146)121-95(56(8)14-4)102(149)115-74/h18-19,22-23,34-35,53-58,61-63,66-67,74-78,92-95,116-117,128-129H,11-17,20-21,24-33,36-52H2,1-10H3,(H2,107,133)(H2,108,134)(H,109,143)(H,110,144)(H,111,147)(H,112,148)(H,113,135)(H,114,136)(H,115,149)(H,118,137)(H,119,138)(H,120,145)(H,121,146)/t53?,54-,55-,56?,57?,58?,61+,62-,63-,66+,67+,74-,75-,76-,77-,78-,92-,93-,94-,95-/m0/s1
• InChIKey: IAIVRQQDFVXCDA-IXXJHIGLSA-N
• XLogP: 2.05
• TPSA: 688.28 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2311.85
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate (CID 161009191) is (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate is CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CCC(C)SSCCCN(CCSSC(C)CCC(=O)Cc5ccc6[nH]c7c(c6c5)C[C@@H]5NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS7)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC5=O)C(=O)CCC(=O)ON5C(=O)CCC5=O)cc4c3C[C@H](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate?

The InChIKey is IAIVRQQDFVXCDA-IXXJHIGLSA-N. The full InChI is InChI=1S/C106H147N19O27S6/c1-11-53(5)92-81(132)37-61-36-70-68-34-59(18-22-72(68)116-103(70)153-51-75(113-84(135)45-111-100(147)93(54(6)12-2)118-86(137)47-109-96(61)143)79(130)38-62(40-82(107)133)105(150)123-49-66(128)42-77(123)98(145)120-92)32-64(126)20-16-57(9)157-155-30-15-28-122(88(139)26-27-91(142)152-125-89(140)24-25-90(125)141)29-31-156-158-58(10)17-21-65(127)33-60-19-23-73-69(35-60)71-44-74-97(144)110-48-87(138)119-94(55(7)13-3)101(148)112-46-85(136)114-76(52-154-104(71)117-73)80(131)39-63(41-83(108)134)106(151)124-50-67(129)43-78(124)99(146)121-95(56(8)14-4)102(149)115-74/h18-19,22-23,34-35,53-58,61-63,66-67,74-78,92-95,116-117,128-129H,11-17,20-21,24-33,36-52H2,1-10H3,(H2,107,133)(H2,108,134)(H,109,143)(H,110,144)(H,111,147)(H,112,148)(H,113,135)(H,114,136)(H,115,149)(H,118,137)(H,119,138)(H,120,145)(H,121,146)/t53?,54-,55-,56?,57?,58?,61+,62-,63-,66+,67+,74-,75-,76-,77-,78-,92-,93-,94-,95-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate has a molecular weight of 2311.85 g/mol, XLogP of 2.05, 37 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 161009191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).