1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H41F5N4O6S — CID 70145399

About 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 70145399) has the molecular formula C34H41F5N4O6S and a molecular weight of 728.78 g/mol. Its IUPAC name is 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 70145399
• Molecular Formula: C34H41F5N4O6S
• Molecular Weight: 728.78 g/mol
• Exact Mass: 728.27
• IUPAC Name: 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(=O)(=O)C(F)(F)F)c1
• InChI: InChI=1S/C34H41F5N4O6S/c1-5-10-43(11-6-2)33(46)25-16-24(17-28(18-25)42(3)50(47,48)34(37,38)39)32(45)41-30(15-23-12-26(35)19-27(36)13-23)31(44)21-40-20-22-8-7-9-29(14-22)49-4/h7-9,12-14,16-19,30-31,40,44H,5-6,10-11,15,20-21H2,1-4H3,(H,41,45)/t30?,31-/m1/s1
• InChIKey: VYRNBTCIJNWYOQ-NLIBRCFJSA-N
• XLogP: 5.01
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 70145399) is 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(=O)(=O)C(F)(F)F)c1.

What is the InChIKey of 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is VYRNBTCIJNWYOQ-NLIBRCFJSA-N. The full InChI is InChI=1S/C34H41F5N4O6S/c1-5-10-43(11-6-2)33(46)25-16-24(17-28(18-25)42(3)50(47,48)34(37,38)39)32(45)41-30(15-23-12-26(35)19-27(36)13-23)31(44)21-40-20-22-8-7-9-29(14-22)49-4/h7-9,12-14,16-19,30-31,40,44H,5-6,10-11,15,20-21H2,1-4H3,(H,41,45)/t30?,31-/m1/s1.

What are the key properties of 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 728.78 g/mol, XLogP of 5.01, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[methyl(trifluoromethylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 70145399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).