N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide

C30H35F2N3O6 — CID 69317374

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide (PubChem CID 69317374) has the molecular formula C30H35F2N3O6 and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide
• PubChem CID: 69317374
• Molecular Formula: C30H35F2N3O6
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.25
• IUPAC Name: N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)C(O)C(O)C(=O)Nc2ccc(OC)cc2)c1
• InChI: InChI=1S/C30H35F2N3O6/c1-3-18-5-4-6-19(11-18)16-35(17-26(36)25(33)14-20-12-21(31)15-22(32)13-20)30(40)28(38)27(37)29(39)34-23-7-9-24(41-2)10-8-23/h4-13,15,25-28,36-38H,3,14,16-17,33H2,1-2H3,(H,34,39)/t25-,26+,27?,28?/m0/s1
• InChIKey: SQLRTAMOCCJRJY-VHYZNMNTSA-N
• XLogP: 2.16
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide?

The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide (CID 69317374) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide?

The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)C(O)C(O)C(=O)Nc2ccc(OC)cc2)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide?

The InChIKey is SQLRTAMOCCJRJY-VHYZNMNTSA-N. The full InChI is InChI=1S/C30H35F2N3O6/c1-3-18-5-4-6-19(11-18)16-35(17-26(36)25(33)14-20-12-21(31)15-22(32)13-20)30(40)28(38)27(37)29(39)34-23-7-9-24(41-2)10-8-23/h4-13,15,25-28,36-38H,3,14,16-17,33H2,1-2H3,(H,34,39)/t25-,26+,27?,28?/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide?

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide has a molecular weight of 571.62 g/mol, XLogP of 2.16, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 69317374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).