(3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

C77H100F2N14O17S — CID 174338733

About (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

(3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (PubChem CID 174338733) has the molecular formula C77H100F2N14O17S and a molecular weight of 1563.79 g/mol. Its IUPAC name is (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
• PubChem CID: 174338733
• Molecular Formula: C77H100F2N14O17S
• Molecular Weight: 1563.79 g/mol
• Exact Mass: 1562.71
• IUPAC Name: (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
• SMILES: CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)Nc3ccc(NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(N)=O)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)NCCCN(C(=O)CO)[C@@H](c4cc(-c5cc(F)ccc5F)cn4Cc4ccccc4)C(C)(C)C)C(C)C)cc3)c2)c1
• InChI: InChI=1S/C77H100F2N14O17S/c1-7-29-82-74(103)86-56-18-12-20-58(43-56)111(106,107)90-57-19-11-17-51(40-57)61(45-68(98)99)88-76(105)85-55-25-23-54(24-26-55)84-75(104)83-31-35-109-37-39-110-38-36-108-34-28-66(96)87-62(44-65(80)95)73(102)92-32-13-21-63(92)71(100)89-69(49(2)3)72(101)81-30-14-33-93(67(97)48-94)70(77(4,5)6)64-41-52(59-42-53(78)22-27-60(59)79)47-91(64)46-50-15-9-8-10-16-50/h8-12,15-20,22-27,40-43,47,49,61-63,69-70,90,94H,7,13-14,21,28-39,44-46,48H2,1-6H3,(H2,80,95)(H,81,101)(H,87,96)(H,89,100)(H,98,99)(H2,82,86,103)(H2,83,84,104)(H2,85,88,105)/t61-,62+,63+,69+,70+/m1/s1
• InChIKey: CSXDYBLTTPUHKE-NFYWWFCRSA-N
• XLogP: 7.32
• TPSA: 430.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1563.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

The IUPAC name of (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (CID 174338733) is (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid.

What is the SMILES notation for (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

The canonical SMILES for (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)Nc3ccc(NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(N)=O)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)NCCCN(C(=O)CO)[C@@H](c4cc(-c5cc(F)ccc5F)cn4Cc4ccccc4)C(C)(C)C)C(C)C)cc3)c2)c1.

What is the InChIKey of (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

The InChIKey is CSXDYBLTTPUHKE-NFYWWFCRSA-N. The full InChI is InChI=1S/C77H100F2N14O17S/c1-7-29-82-74(103)86-56-18-12-20-58(43-56)111(106,107)90-57-19-11-17-51(40-57)61(45-68(98)99)88-76(105)85-55-25-23-54(24-26-55)84-75(104)83-31-35-109-37-39-110-38-36-108-34-28-66(96)87-62(44-65(80)95)73(102)92-32-13-21-63(92)71(100)89-69(49(2)3)72(101)81-30-14-33-93(67(97)48-94)70(77(4,5)6)64-41-52(59-42-53(78)22-27-60(59)79)47-91(64)46-50-15-9-8-10-16-50/h8-12,15-20,22-27,40-43,47,49,61-63,69-70,90,94H,7,13-14,21,28-39,44-46,48H2,1-6H3,(H2,80,95)(H,81,101)(H,87,96)(H,89,100)(H,98,99)(H2,82,86,103)(H2,83,84,104)(H2,85,88,105)/t61-,62+,63+,69+,70+/m1/s1.

What are the key properties of (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

(3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid has a molecular weight of 1563.79 g/mol, XLogP of 7.32, 42 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[2-[2-[2-[3-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 174338733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).