5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane

C46H67F2N7O10 — CID 145216440

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

5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane (PubChem CID 145216440) has the molecular formula C46H67F2N7O10 and a molecular weight of 916.08 g/mol. Its IUPAC name is 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane.

Molecular Properties

• Compound Name: 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane
• PubChem CID: 145216440
• Molecular Formula: C46H67F2N7O10
• Molecular Weight: 916.08 g/mol
• Exact Mass: 915.49
• IUPAC Name: 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane
• SMILES: CC.CC.CC(C)(C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCCNC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C42H55F2N7O10.2C2H6/c1-41(2,3)36(32-19-26(28-20-27(43)11-12-29(28)44)23-50(32)22-25-9-7-6-8-10-25)51(34(54)24-52)18-15-30(45)37(57)46-16-17-47-38(58)31(13-14-35(55)56)49-33(53)21-48-39(59)42(4,5)40(60)61;2*1-2/h6-12,19-20,23,30-31,36,52H,13-18,21-22,24,45H2,1-5H3,(H,46,57)(H,47,58)(H,48,59)(H,49,53)(H,55,56)(H,60,61);2*1-2H3
• InChIKey: YWALXHMETVKGDL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 262.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.08
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane (CID 145216440) is 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane.

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

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

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

The InChIKey is YWALXHMETVKGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F2N7O10.2C2H6/c1-41(2,3)36(32-19-26(28-20-27(43)11-12-29(28)44)23-50(32)22-25-9-7-6-8-10-25)51(34(54)24-52)18-15-30(45)37(57)46-16-17-47-38(58)31(13-14-35(55)56)49-33(53)21-48-39(59)42(4,5)40(60)61;2*1-2/h6-12,19-20,23,30-31,36,52H,13-18,21-22,24,45H2,1-5H3,(H,46,57)(H,47,58)(H,48,59)(H,49,53)(H,55,56)(H,60,61);2*1-2H3.

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

5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane has a molecular weight of 916.08 g/mol, XLogP of 3.97, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-4-[[2-[(2-carboxy-2-methylpropanoyl)amino]acetyl]amino]-5-oxopentanoic acid;ethane is sourced from PubChem (CID 145216440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).