[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate

C76H97N16O18PS — CID 176880297

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate (PubChem CID 176880297) has the molecular formula C76H97N16O18PS and a molecular weight of 1585.75 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate
• PubChem CID: 176880297
• Molecular Formula: C76H97N16O18PS
• Molecular Weight: 1585.75 g/mol
• Exact Mass: 1584.66
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OP(=O)(O)O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6N(C(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6)[C@@H](C)[C@@H]5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C76H97N16O18PS/c1-44(2)67(74(100)91-40-54(110-111(103,104)105)37-59(91)72(98)80-46(5)50-16-18-51(19-17-50)69-47(6)79-43-112-69)62-39-64(86-109-62)107-36-32-87-28-24-53(25-29-87)88-30-31-89-58-38-57(55-11-8-9-13-61(55)93)84-85-70(58)92(48(7)60(89)41-88)76(102)108-42-49-14-20-52(21-15-49)81-71(97)56(12-10-27-78-75(77)101)82-73(99)68(45(3)4)83-63(94)26-34-106-35-33-90-65(95)22-23-66(90)96/h8-9,11,13-23,38-39,43-46,48,53-54,56,59-60,67-68,93H,10,12,24-37,40-42H2,1-7H3,(H,80,98)(H,81,97)(H,82,99)(H,83,94)(H3,77,78,101)(H2,103,104,105)/t46-,48-,54+,56-,59-,60-,67+,68-/m0/s1
• InChIKey: GHYFWLLEOAVZQO-QNHPMJBFSA-N
• XLogP: 5.89
• TPSA: 438.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1585.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate (CID 176880297) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OP(=O)(O)O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(N4CCN5c6cc(-c7ccccc7O)nnc6N(C(=O)OCc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN7C(=O)C=CC7=O)C(C)C)cc6)[C@@H](C)[C@@H]5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate?

The InChIKey is GHYFWLLEOAVZQO-QNHPMJBFSA-N. The full InChI is InChI=1S/C76H97N16O18PS/c1-44(2)67(74(100)91-40-54(110-111(103,104)105)37-59(91)72(98)80-46(5)50-16-18-51(19-17-50)69-47(6)79-43-112-69)62-39-64(86-109-62)107-36-32-87-28-24-53(25-29-87)88-30-31-89-58-38-57(55-11-8-9-13-61(55)93)84-85-70(58)92(48(7)60(89)41-88)76(102)108-42-49-14-20-52(21-15-49)81-71(97)56(12-10-27-78-75(77)101)82-73(99)68(45(3)4)83-63(94)26-34-106-35-33-90-65(95)22-23-66(90)96/h8-9,11,13-23,38-39,43-46,48,53-54,56,59-60,67-68,93H,10,12,24-37,40-42H2,1-7H3,(H,80,98)(H,81,97)(H,82,99)(H,83,94)(H3,77,78,101)(H2,103,104,105)/t46-,48-,54+,56-,59-,60-,67+,68-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate has a molecular weight of 1585.75 g/mol, XLogP of 5.89, 33 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-12-[1-[2-[[5-[(2R)-3-methyl-1-[(2S,4R)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-phosphonooxypyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]ethyl]piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 176880297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).