(3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

C128H174F2N24O33S2 — CID 177311106

About (3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

(3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (PubChem CID 177311106) has the molecular formula C128H174F2N24O33S2 and a molecular weight of 2679.06 g/mol. Its IUPAC name is (3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]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-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
• PubChem CID: 177311106
• Molecular Formula: C128H174F2N24O33S2
• Molecular Weight: 2679.06 g/mol
• Exact Mass: 2677.21
• IUPAC Name: (3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]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)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)Nc4ccc(NC(=O)N[C@H](CC(=O)O)c5cccc(NS(=O)(=O)c6cccc(NC(=O)NCCC)c6)c5)cc4)C(=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/C128H174F2N24O33S2/c1-8-46-135-122(169)143-95-25-17-29-99(77-95)188(175,176)150-97-27-15-23-87(73-97)104(80-114(161)162)147-126(173)141-93-38-34-91(35-39-93)139-124(171)137-51-59-183-65-71-185-67-61-179-55-43-110(157)132-48-14-13-31-103(145-111(158)44-56-180-62-68-187-72-66-184-60-52-138-125(172)140-92-36-40-94(41-37-92)142-127(174)148-105(81-115(163)164)88-24-16-28-98(74-88)151-189(177,178)100-30-18-26-96(78-100)144-123(170)136-47-9-2)118(165)134-50-58-182-64-70-186-69-63-181-57-45-112(159)146-106(79-109(131)156)121(168)153-53-19-32-107(153)119(166)149-116(85(3)4)120(167)133-49-20-54-154(113(160)84-155)117(128(5,6)7)108-75-89(101-76-90(129)33-42-102(101)130)83-152(108)82-86-21-11-10-12-22-86/h10-12,15-18,21-30,33-42,73-78,83,85,103-107,116-117,150-151,155H,8-9,13-14,19-20,31-32,43-72,79-82,84H2,1-7H3,(H2,131,156)(H,132,157)(H,133,167)(H,134,165)(H,145,158)(H,146,159)(H,149,166)(H,161,162)(H,163,164)(H2,135,143,169)(H2,136,144,170)(H2,137,139,171)(H2,138,140,172)(H2,141,147,173)(H2,142,148,174)/t103-,104+,105+,106-,107-,116-,117-/m0/s1
• InChIKey: UUTBTWGVZKOOAI-POQTWPHMSA-N
• XLogP: 10.58
• TPSA: 780.26 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 32
• Rotatable Bonds: 85
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2679.06
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	32

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-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]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-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (CID 177311106) is (3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]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-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]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-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]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)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)Nc4ccc(NC(=O)N[C@H](CC(=O)O)c5cccc(NS(=O)(=O)c6cccc(NC(=O)NCCC)c6)c5)cc4)C(=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-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

The InChIKey is UUTBTWGVZKOOAI-POQTWPHMSA-N. The full InChI is InChI=1S/C128H174F2N24O33S2/c1-8-46-135-122(169)143-95-25-17-29-99(77-95)188(175,176)150-97-27-15-23-87(73-97)104(80-114(161)162)147-126(173)141-93-38-34-91(35-39-93)139-124(171)137-51-59-183-65-71-185-67-61-179-55-43-110(157)132-48-14-13-31-103(145-111(158)44-56-180-62-68-187-72-66-184-60-52-138-125(172)140-92-36-40-94(41-37-92)142-127(174)148-105(81-115(163)164)88-24-16-28-98(74-88)151-189(177,178)100-30-18-26-96(78-100)144-123(170)136-47-9-2)118(165)134-50-58-182-64-70-186-69-63-181-57-45-112(159)146-106(79-109(131)156)121(168)153-53-19-32-107(153)119(166)149-116(85(3)4)120(167)133-49-20-54-154(113(160)84-155)117(128(5,6)7)108-75-89(101-76-90(129)33-42-102(101)130)83-152(108)82-86-21-11-10-12-22-86/h10-12,15-18,21-30,33-42,73-78,83,85,103-107,116-117,150-151,155H,8-9,13-14,19-20,31-32,43-72,79-82,84H2,1-7H3,(H2,131,156)(H,132,157)(H,133,167)(H,134,165)(H,145,158)(H,146,159)(H,149,166)(H,161,162)(H,163,164)(H2,135,143,169)(H2,136,144,170)(H2,137,139,171)(H2,138,140,172)(H2,141,147,173)(H2,142,148,174)/t103-,104+,105+,106-,107-,116-,117-/m0/s1.

What are the key properties of (3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?

(3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid has a molecular weight of 2679.06 g/mol, XLogP of 10.58, 85 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[2-[2-[2-[3-[[(5S)-6-[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]ethylamino]-5-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 177311106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).