(2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid

C53H73F2N11O14 — CID 167342935

About (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid

(2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 167342935) has the molecular formula C53H73F2N11O14 and a molecular weight of 1126.23 g/mol. Its IUPAC name is (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
• PubChem CID: 167342935
• Molecular Formula: C53H73F2N11O14
• Molecular Weight: 1126.23 g/mol
• Exact Mass: 1125.53
• IUPAC Name: (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C53H73F2N11O14/c1-30(61-44(71)26-60-42(69)16-17-46(73)74)48(75)62-31(2)49(76)64-39(25-41(57)68)51(78)63-38(50(77)59-21-18-43(70)58-20-10-9-13-37(56)52(79)80)19-22-66(45(72)29-67)47(53(3,4)5)40-23-33(35-24-34(54)14-15-36(35)55)28-65(40)27-32-11-7-6-8-12-32/h6-8,11-12,14-15,23-24,28,30-31,37-39,47,67H,9-10,13,16-22,25-27,29,56H2,1-5H3,(H2,57,68)(H,58,70)(H,59,77)(H,60,69)(H,61,71)(H,62,75)(H,63,78)(H,64,76)(H,73,74)(H,79,80)/t30-,31-,37-,38-,39-,47-/m0/s1
• InChIKey: LZPIKIAZISJYPC-DBEXNQLTSA-N
• XLogP: -0.18
• TPSA: 392.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.23
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid (CID 167342935) is (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid is C[C@H](NC(=O)CNC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)NCCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid?

The InChIKey is LZPIKIAZISJYPC-DBEXNQLTSA-N. The full InChI is InChI=1S/C53H73F2N11O14/c1-30(61-44(71)26-60-42(69)16-17-46(73)74)48(75)62-31(2)49(76)64-39(25-41(57)68)51(78)63-38(50(77)59-21-18-43(70)58-20-10-9-13-37(56)52(79)80)19-22-66(45(72)29-67)47(53(3,4)5)40-23-33(35-24-34(54)14-15-36(35)55)28-65(40)27-32-11-7-6-8-12-32/h6-8,11-12,14-15,23-24,28,30-31,37-39,47,67H,9-10,13,16-22,25-27,29,56H2,1-5H3,(H2,57,68)(H,58,70)(H,59,77)(H,60,69)(H,61,71)(H,62,75)(H,63,78)(H,64,76)(H,73,74)(H,79,80)/t30-,31-,37-,38-,39-,47-/m0/s1.

What are the key properties of (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid?

(2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 1126.23 g/mol, XLogP of -0.18, 33 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(3-carboxypropanoylamino)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 167342935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).