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

C37H50F2N6O6 — CID 121412790

IUPAC(2S)-2-amino-6-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)CO
InChIInChI=1S/C37H50F2N6O6/c1-37(2,3)34(31-19-25(27-20-26(38)12-13-28(27)39)22-44(31)21-24-9-5-4-6-10-24)45(33(48)23-46)18-15-29(40)35(49)43-17-14-32(47)42-16-8-7-11-30(41)36(50)51/h4-6,9-10,12-13,19-20,22,29-30,34,46H,7-8,11,14-18,21,23,40-41H2,1-3H3,(H,42,47)(H,43,49)(H,50,51)/t29-,30-,34-/m0/s1
InChIKeyZSRUVMHANXZEPR-RRURFNPQSA-N
MW712.84 g/mol
LogP3.31
Rot. Bonds19

About (2S)-2-amino-6-[3-[[(2S)-2-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-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 121412790) has the molecular formula C37H50F2N6O6 and a molecular weight of 712.84 g/mol. Its IUPAC name is (2S)-2-amino-6-[3-[[(2S)-2-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-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 CID121412790
Molecular FormulaC37H50F2N6O6
Molecular Weight712.84 g/mol
Exact Mass712.38
IUPAC Name(2S)-2-amino-6-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)CO
InChIInChI=1S/C37H50F2N6O6/c1-37(2,3)34(31-19-25(27-20-26(38)12-13-28(27)39)22-44(31)21-24-9-5-4-6-10-24)45(33(48)23-46)18-15-29(40)35(49)43-17-14-32(47)42-16-8-7-11-30(41)36(50)51/h4-6,9-10,12-13,19-20,22,29-30,34,46H,7-8,11,14-18,21,23,40-41H2,1-3H3,(H,42,47)(H,43,49)(H,50,51)/t29-,30-,34-/m0/s1
InChIKeyZSRUVMHANXZEPR-RRURFNPQSA-N
XLogP3.31
TPSA193.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[3-[[(2S)-2-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-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 121412790) is (2S)-2-amino-6-[3-[[(2S)-2-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-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-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 CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)CO.
What is the InChIKey of (2S)-2-amino-6-[3-[[(2S)-2-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 ZSRUVMHANXZEPR-RRURFNPQSA-N. The full InChI is InChI=1S/C37H50F2N6O6/c1-37(2,3)34(31-19-25(27-20-26(38)12-13-28(27)39)22-44(31)21-24-9-5-4-6-10-24)45(33(48)23-46)18-15-29(40)35(49)43-17-14-32(47)42-16-8-7-11-30(41)36(50)51/h4-6,9-10,12-13,19-20,22,29-30,34,46H,7-8,11,14-18,21,23,40-41H2,1-3H3,(H,42,47)(H,43,49)(H,50,51)/t29-,30-,34-/m0/s1.
What are the key properties of (2S)-2-amino-6-[3-[[(2S)-2-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-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 712.84 g/mol, XLogP of 3.31, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[3-[[(2S)-2-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 121412790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).