[(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate

C81H107N16O19PS — CID 176880427

About [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate

[(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate (PubChem CID 176880427) has the molecular formula C81H107N16O19PS and a molecular weight of 1671.88 g/mol. Its IUPAC name is [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
• PubChem CID: 176880427
• Molecular Formula: C81H107N16O19PS
• Molecular Weight: 1671.88 g/mol
• Exact Mass: 1670.74
• IUPAC Name: [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OP(=O)(O)O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(N4CCN5c6cc(-c7ccccc7OCc7ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C8(C(=O)NCCOCCOCCOCCOCCN9C(=O)C=CC9=O)CCC8)cc7)nnc6N[C@@H](C)[C@@H]5C4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C81H107N16O19PS/c1-51(2)72(77(102)97-47-60(116-117(106,107)108)44-65(97)76(101)87-52(3)56-15-17-57(18-16-56)73-54(5)85-50-118-73)68-46-69(92-115-68)113-37-33-93-29-23-59(24-30-93)94-31-32-95-64-45-63(90-91-74(64)86-53(4)66(95)48-94)61-10-6-7-12-67(61)114-49-55-13-19-58(20-14-55)88-75(100)62(11-8-27-84-80(82)105)89-79(104)81(25-9-26-81)78(103)83-28-35-109-38-40-111-42-43-112-41-39-110-36-34-96-70(98)21-22-71(96)99/h6-7,10,12-22,45-46,50-53,59-60,62,65-66,72H,8-9,11,23-44,47-49H2,1-5H3,(H,83,103)(H,86,91)(H,87,101)(H,88,100)(H,89,104)(H3,82,84,105)(H2,106,107,108)/t52-,53-,60+,62-,65-,66-,72+/m0/s1
• InChIKey: YSGOQQDTLXRQCN-NDZQGTDYSA-N
• XLogP: 5.84
• TPSA: 437.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 42
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.88
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?

The IUPAC name of [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate (CID 176880427) is [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?

The canonical SMILES for [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OP(=O)(O)O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(N4CCN5c6cc(-c7ccccc7OCc7ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C8(C(=O)NCCOCCOCCOCCOCCN9C(=O)C=CC9=O)CCC8)cc7)nnc6N[C@@H](C)[C@@H]5C4)CC3)no2)C(C)C)cc1.

What is the InChIKey of [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?

The InChIKey is YSGOQQDTLXRQCN-NDZQGTDYSA-N. The full InChI is InChI=1S/C81H107N16O19PS/c1-51(2)72(77(102)97-47-60(116-117(106,107)108)44-65(97)76(101)87-52(3)56-15-17-57(18-16-56)73-54(5)85-50-118-73)68-46-69(92-115-68)113-37-33-93-29-23-59(24-30-93)94-31-32-95-64-45-63(90-91-74(64)86-53(4)66(95)48-94)61-10-6-7-12-67(61)114-49-55-13-19-58(20-14-55)88-75(100)62(11-8-27-84-80(82)105)89-79(104)81(25-9-26-81)78(103)83-28-35-109-38-40-111-42-43-112-41-39-110-36-34-96-70(98)21-22-71(96)99/h6-7,10,12-22,45-46,50-53,59-60,62,65-66,72H,8-9,11,23-44,47-49H2,1-5H3,(H,83,103)(H,86,91)(H,87,101)(H,88,100)(H,89,104)(H3,82,84,105)(H2,106,107,108)/t52-,53-,60+,62-,65-,66-,72+/m0/s1.

What are the key properties of [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate?

[(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate has a molecular weight of 1671.88 g/mol, XLogP of 5.84, 42 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2R)-2-[3-[2-[4-[(9S,10S)-4-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[1-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] dihydrogen phosphate is sourced from PubChem (CID 176880427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).