1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H46F2N4O5 — CID 68608182

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68608182) has the molecular formula C32H46F2N4O5 and a molecular weight of 604.74 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68608182
• Molecular Formula: C32H46F2N4O5
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.34
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H](CO)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C32H46F2N4O5/c1-6-8-38(9-7-2)32(43)24-11-21(5)10-23(15-24)30(41)37-27(14-22-12-25(33)16-26(34)13-22)29(40)18-35-28(19-39)31(42)36-17-20(3)4/h10-13,15-16,20,27-29,35,39-40H,6-9,14,17-19H2,1-5H3,(H,36,42)(H,37,41)/t27-,28+,29+/m0/s1
• InChIKey: TUPWJYMXXQEXHK-ZGIBFIJWSA-N
• XLogP: 2.96
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68608182) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H](CO)C(=O)NCC(C)C)c1.

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

The InChIKey is TUPWJYMXXQEXHK-ZGIBFIJWSA-N. The full InChI is InChI=1S/C32H46F2N4O5/c1-6-8-38(9-7-2)32(43)24-11-21(5)10-23(15-24)30(41)37-27(14-22-12-25(33)16-26(34)13-22)29(40)18-35-28(19-39)31(42)36-17-20(3)4/h10-13,15-16,20,27-29,35,39-40H,6-9,14,17-19H2,1-5H3,(H,36,42)(H,37,41)/t27-,28+,29+/m0/s1.

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

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 604.74 g/mol, XLogP of 2.96, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2R)-3-hydroxy-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68608182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).