N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)

C60H76F2N8O12S2 — CID 24762229

About N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)

N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid) (PubChem CID 24762229) has the molecular formula C60H76F2N8O12S2 and a molecular weight of 1203.44 g/mol. Its IUPAC name is N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid).

Molecular Properties

• Compound Name: N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)
• PubChem CID: 24762229
• Molecular Formula: C60H76F2N8O12S2
• Molecular Weight: 1203.44 g/mol
• Exact Mass: 1202.50
• IUPAC Name: N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
• InChI: InChI=1S/2C22H28FN3O6S.C16H20N2/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);1-10,17-18H,11-14H2/b2*10-9+;/t2*16-,17-;/m11./s1
• InChIKey: HYRXPBKGUKEWAU-BGRFNVSISA-N
• XLogP: 7.37
• TPSA: 305.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1203.44
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)?

The IUPAC name of N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid) (CID 24762229) is N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid).

What is the SMILES notation for N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)?

The canonical SMILES for N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid) is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.c1ccc(CNCCNCc2ccccc2)cc1.

What is the InChIKey of N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)?

The InChIKey is HYRXPBKGUKEWAU-BGRFNVSISA-N. The full InChI is InChI=1S/2C22H28FN3O6S.C16H20N2/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);1-10,17-18H,11-14H2/b2*10-9+;/t2*16-,17-;/m11./s1.

What are the key properties of N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)?

N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid) has a molecular weight of 1203.44 g/mol, XLogP of 7.37, 27 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dibenzylethane-1,2-diamine;bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid) is sourced from PubChem (CID 24762229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).