1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H45F2N3O5 — CID 10312207

About 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10312207) has the molecular formula C32H45F2N3O5 and a molecular weight of 589.72 g/mol. Its IUPAC name is 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 10312207
• Molecular Formula: C32H45F2N3O5
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.33
• IUPAC Name: 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-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)[C@H](O)CN2CCC[C@H]2COC)c1
• InChI: InChI=1S/C32H45F2N3O5/c1-5-9-36(10-6-2)32(41)24-13-21(3)12-23(17-24)31(40)35-28(16-22-14-25(33)18-26(34)15-22)30(39)29(38)19-37-11-7-8-27(37)20-42-4/h12-15,17-18,27-30,38-39H,5-11,16,19-20H2,1-4H3,(H,35,40)/t27-,28-,29+,30-/m0/s1
• InChIKey: GLAQCZCWDNGZKB-ZXYZSCNASA-N
• XLogP: 3.71
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10312207) is 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-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)[C@H](O)CN2CCC[C@H]2COC)c1.

What is the InChIKey of 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is GLAQCZCWDNGZKB-ZXYZSCNASA-N. The full InChI is InChI=1S/C32H45F2N3O5/c1-5-9-36(10-6-2)32(41)24-13-21(3)12-23(17-24)31(40)35-28(16-22-14-25(33)18-26(34)15-22)30(39)29(38)19-37-11-7-8-27(37)20-42-4/h12-15,17-18,27-30,38-39H,5-11,16,19-20H2,1-4H3,(H,35,40)/t27-,28-,29+,30-/m0/s1.

What are the key properties of 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 589.72 g/mol, XLogP of 3.71, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10312207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).