(2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid

C80H117N14O23PS — CID 167419617

About (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid

(2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid (PubChem CID 167419617) has the molecular formula C80H117N14O23PS and a molecular weight of 1705.93 g/mol. Its IUPAC name is (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid
• PubChem CID: 167419617
• Molecular Formula: C80H117N14O23PS
• Molecular Weight: 1705.93 g/mol
• Exact Mass: 1704.79
• IUPAC Name: (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN2C(=O)C=CC2=O)C(C)C)cc1CN(C)C(=O)OC[C@@H](NC(=O)CCCP(=O)(O)O)C(=O)O)C(C)C
• InChI: InChI=1S/C80H117N14O23PS/c1-12-48(6)68(60(113-10)42-65(99)92-33-17-22-59(92)70(114-11)49(7)71(100)87-57(75-82-32-38-119-75)39-50-19-14-13-15-20-50)91(9)76(104)67(47(4)5)89-74(103)69-51-25-27-55(41-51)94(69)80(109)116-44-52-24-26-54(40-53(52)43-90(8)79(108)117-45-58(77(105)106)85-61(95)23-18-37-118(110,111)112)84-72(101)56(21-16-31-83-78(81)107)86-73(102)66(46(2)3)88-62(96)30-35-115-36-34-93-63(97)28-29-64(93)98/h13-15,19-20,24,26,28-29,32,38,40,46-49,51,55-60,66-70H,12,16-18,21-23,25,27,30-31,33-37,39,41-45H2,1-11H3,(H,84,101)(H,85,95)(H,86,102)(H,87,100)(H,88,96)(H,89,103)(H,105,106)(H3,81,83,107)(H2,110,111,112)/t48-,49+,51-,55+,56-,57-,58+,59-,60+,66-,67-,68-,69-,70+/m0/s1
• InChIKey: ZSABJWHELSGLTK-RHFMDVLZSA-N
• XLogP: 4.23
• TPSA: 502.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.93
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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 (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid?

The IUPAC name of (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid (CID 167419617) is (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid?

The canonical SMILES for (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCN2C(=O)C=CC2=O)C(C)C)cc1CN(C)C(=O)OC[C@@H](NC(=O)CCCP(=O)(O)O)C(=O)O)C(C)C.

What is the InChIKey of (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid?

The InChIKey is ZSABJWHELSGLTK-RHFMDVLZSA-N. The full InChI is InChI=1S/C80H117N14O23PS/c1-12-48(6)68(60(113-10)42-65(99)92-33-17-22-59(92)70(114-11)49(7)71(100)87-57(75-82-32-38-119-75)39-50-19-14-13-15-20-50)91(9)76(104)67(47(4)5)89-74(103)69-51-25-27-55(41-51)94(69)80(109)116-44-52-24-26-54(40-53(52)43-90(8)79(108)117-45-58(77(105)106)85-61(95)23-18-37-118(110,111)112)84-72(101)56(21-16-31-83-78(81)107)86-73(102)66(46(2)3)88-62(96)30-35-115-36-34-93-63(97)28-29-64(93)98/h13-15,19-20,24,26,28-29,32,38,40,46-49,51,55-60,66-70H,12,16-18,21-23,25,27,30-31,33-37,39,41-45H2,1-11H3,(H,84,101)(H,85,95)(H,86,102)(H,87,100)(H,88,96)(H,89,103)(H,105,106)(H3,81,83,107)(H2,110,111,112)/t48-,49+,51-,55+,56-,57-,58+,59-,60+,66-,67-,68-,69-,70+/m0/s1.

What are the key properties of (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid?

(2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid has a molecular weight of 1705.93 g/mol, XLogP of 4.23, 47 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-[[(1R,3S,4S)-3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]oxymethyl]phenyl]methyl-methylcarbamoyl]oxy-2-(4-phosphonobutanoylamino)propanoic acid is sourced from PubChem (CID 167419617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).