4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane

C42H67F2N6O7P — CID 145216510

About 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane

4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane (PubChem CID 145216510) has the molecular formula C42H67F2N6O7P and a molecular weight of 837.00 g/mol. Its IUPAC name is 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane.

Molecular Properties

• Compound Name: 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane
• PubChem CID: 145216510
• Molecular Formula: C42H67F2N6O7P
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.48
• IUPAC Name: 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane
• SMILES: CC.CC.CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NCCNC(=O)C(N)CCC(=O)O)C(=O)CO.CCPOC
• InChI: InChI=1S/C35H46F2N6O6.C3H9OP.2C2H6/c1-35(2,3)32(29-17-23(25-18-24(36)9-10-26(25)37)20-42(29)19-22-7-5-4-6-8-22)43(30(45)21-44)16-13-28(39)34(49)41-15-14-40-33(48)27(38)11-12-31(46)47;1-3-5-4-2;2*1-2/h4-10,17-18,20,27-28,32,44H,11-16,19,21,38-39H2,1-3H3,(H,40,48)(H,41,49)(H,46,47);5H,3H2,1-2H3;2*1-2H3
• InChIKey: JBQIFBWJNNNVED-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 202.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane?

The IUPAC name of 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane (CID 145216510) is 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane.

What is the SMILES notation for 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane?

The canonical SMILES for 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane is CC.CC.CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NCCNC(=O)C(N)CCC(=O)O)C(=O)CO.CCPOC.

What is the InChIKey of 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane?

The InChIKey is JBQIFBWJNNNVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2N6O6.C3H9OP.2C2H6/c1-35(2,3)32(29-17-23(25-18-24(36)9-10-26(25)37)20-42(29)19-22-7-5-4-6-8-22)43(30(45)21-44)16-13-28(39)34(49)41-15-14-40-33(48)27(38)11-12-31(46)47;1-3-5-4-2;2*1-2/h4-10,17-18,20,27-28,32,44H,11-16,19,21,38-39H2,1-3H3,(H,40,48)(H,41,49)(H,46,47);5H,3H2,1-2H3;2*1-2H3.

What are the key properties of 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane?

4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane has a molecular weight of 837.00 g/mol, XLogP of 5.83, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-5-oxopentanoic acid;ethane;ethyl(methoxy)phosphane is sourced from PubChem (CID 145216510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).