[4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate

C80H124N19O26PS3 — CID 24808833

About [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate

[4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 24808833) has the molecular formula C80H124N19O26PS3 and a molecular weight of 1895.15 g/mol. Its IUPAC name is [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate
• PubChem CID: 24808833
• Molecular Formula: C80H124N19O26PS3
• Molecular Weight: 1895.15 g/mol
• Exact Mass: 1893.79
• IUPAC Name: [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C80H124N19O26PS3/c1-44(2)34-52-72(109)92-55(37-61(81)100)75(112)89-51(23-24-64(103)85-26-28-121-30-32-123-39-65(104)86-27-29-122-31-33-124-40-66(105)88-50(69(83)106)16-12-13-25-84-63(102)18-11-7-10-17-60-68-59(43-129-60)97-80(117)99-68)71(108)87-46(5)70(107)90-53(35-47-14-8-6-9-15-47)73(110)95-57(41-127)77(114)91-54(36-48-19-21-49(22-20-48)125-126(118,119)120)74(111)96-58(42-128)78(115)93-56(38-62(82)101)76(113)98-67(45(3)4)79(116)94-52/h6,8-9,14-15,19-22,44-46,50-60,67-68,127-128H,7,10-13,16-18,23-43H2,1-5H3,(H2,81,100)(H2,82,101)(H2,83,106)(H,84,102)(H,85,103)(H,86,104)(H,87,108)(H,88,105)(H,89,112)(H,90,107)(H,91,114)(H,92,109)(H,93,115)(H,94,116)(H,95,110)(H,96,111)(H,98,113)(H2,97,99,117)(H2,118,119,120)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-/m0/s1
• InChIKey: LWODVOOHYLZVCC-ZQDZRAKYSA-N
• XLogP: -5.41
• TPSA: 681.48 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.15
LogP ≤ 5	-5.41
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate (CID 24808833) is [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate is CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate?

The InChIKey is LWODVOOHYLZVCC-ZQDZRAKYSA-N. The full InChI is InChI=1S/C80H124N19O26PS3/c1-44(2)34-52-72(109)92-55(37-61(81)100)75(112)89-51(23-24-64(103)85-26-28-121-30-32-123-39-65(104)86-27-29-122-31-33-124-40-66(105)88-50(69(83)106)16-12-13-25-84-63(102)18-11-7-10-17-60-68-59(43-129-60)97-80(117)99-68)71(108)87-46(5)70(107)90-53(35-47-14-8-6-9-15-47)73(110)95-57(41-127)77(114)91-54(36-48-19-21-49(22-20-48)125-126(118,119)120)74(111)96-58(42-128)78(115)93-56(38-62(82)101)76(113)98-67(45(3)4)79(116)94-52/h6,8-9,14-15,19-22,44-46,50-60,67-68,127-128H,7,10-13,16-18,23-43H2,1-5H3,(H2,81,100)(H2,82,101)(H2,83,106)(H,84,102)(H,85,103)(H,86,104)(H,87,108)(H,88,105)(H,89,112)(H,90,107)(H,91,114)(H,92,109)(H,93,115)(H,94,116)(H,95,110)(H,96,111)(H,98,113)(H2,97,99,117)(H2,118,119,120)/t46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-/m0/s1.

What are the key properties of [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate?

[4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 1895.15 g/mol, XLogP of -5.41, 47 rotatable bonds, 23 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5R,8S,11S,14S,17S,20S,23S,26S,29R)-20-[3-[2-[2-[2-[2-[2-[2-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-8,17-bis(2-amino-2-oxoethyl)-26-benzyl-23-methyl-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-11-propan-2-yl-5,29-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 24808833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).