3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid

C57H80F2N8O15 — CID 171621933

About 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid

3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid (PubChem CID 171621933) has the molecular formula C57H80F2N8O15 and a molecular weight of 1155.30 g/mol. Its IUPAC name is 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid
• PubChem CID: 171621933
• Molecular Formula: C57H80F2N8O15
• Molecular Weight: 1155.30 g/mol
• Exact Mass: 1154.57
• IUPAC Name: 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid
• SMILES: CNC(=O)[C@@H](CCN(C(=O)CO)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(=O)O)NC(=O)CCOCCOCCOCCNCC(C=O)CC(=O)O)C(C)C
• InChI: InChI=1S/C57H80F2N8O15/c1-36(2)51(64-54(77)45-13-10-19-66(45)56(79)44(30-50(74)75)62-47(70)17-21-80-23-25-82-26-24-81-22-18-61-31-38(34-68)27-49(72)73)55(78)63-43(53(76)60-6)16-20-67(48(71)35-69)52(57(3,4)5)46-28-39(41-29-40(58)14-15-42(41)59)33-65(46)32-37-11-8-7-9-12-37/h7-9,11-12,14-15,28-29,33-34,36,38,43-45,51-52,61,69H,10,13,16-27,30-32,35H2,1-6H3,(H,60,76)(H,62,70)(H,63,78)(H,64,77)(H,72,73)(H,74,75)/t38?,43-,44-,45-,51-,52-/m1/s1
• InChIKey: YSPXNNMBERHWTG-LSUOXLNMSA-N
• XLogP: 2.42
• TPSA: 313.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.30
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid (CID 171621933) is 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid is CNC(=O)[C@@H](CCN(C(=O)CO)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(=O)O)NC(=O)CCOCCOCCOCCNCC(C=O)CC(=O)O)C(C)C.

What is the InChIKey of 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid?

The InChIKey is YSPXNNMBERHWTG-LSUOXLNMSA-N. The full InChI is InChI=1S/C57H80F2N8O15/c1-36(2)51(64-54(77)45-13-10-19-66(45)56(79)44(30-50(74)75)62-47(70)17-21-80-23-25-82-26-24-81-22-18-61-31-38(34-68)27-49(72)73)55(78)63-43(53(76)60-6)16-20-67(48(71)35-69)52(57(3,4)5)46-28-39(41-29-40(58)14-15-42(41)59)33-65(46)32-37-11-8-7-9-12-37/h7-9,11-12,14-15,28-29,33-34,36,38,43-45,51-52,61,69H,10,13,16-27,30-32,35H2,1-6H3,(H,60,76)(H,62,70)(H,63,78)(H,64,77)(H,72,73)(H,74,75)/t38?,43-,44-,45-,51-,52-/m1/s1.

What are the key properties of 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid?

3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid has a molecular weight of 1155.30 g/mol, XLogP of 2.42, 36 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[2-[3-[[(2R)-1-[(2R)-2-[[(2R)-1-[[(2R)-4-[[(1S)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 171621933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).