N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide

C31H39F2N5O3S — CID 69320373

About N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide

N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide (PubChem CID 69320373) has the molecular formula C31H39F2N5O3S and a molecular weight of 599.75 g/mol. Its IUPAC name is N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide.

Molecular Properties

• Compound Name: N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide
• PubChem CID: 69320373
• Molecular Formula: C31H39F2N5O3S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.27
• IUPAC Name: N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)CCC(=O)Nc2nnc(CC3CCCC3)s2)c1
• InChI: InChI=1S/C31H39F2N5O3S/c1-2-20-8-5-9-22(12-20)18-38(19-27(39)26(34)15-23-13-24(32)17-25(33)14-23)30(41)11-10-28(40)35-31-37-36-29(42-31)16-21-6-3-4-7-21/h5,8-9,12-14,17,21,26-27,39H,2-4,6-7,10-11,15-16,18-19,34H2,1H3,(H,35,37,40)/t26-,27+/m0/s1
• InChIKey: ZQFFHAXRWSNDQO-RRPNLBNLSA-N
• XLogP: 4.79
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
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-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide?

The IUPAC name of N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide (CID 69320373) is N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide.

What is the SMILES notation for N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide?

The canonical SMILES for N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)CCC(=O)Nc2nnc(CC3CCCC3)s2)c1.

What is the InChIKey of N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide?

The InChIKey is ZQFFHAXRWSNDQO-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H39F2N5O3S/c1-2-20-8-5-9-22(12-20)18-38(19-27(39)26(34)15-23-13-24(32)17-25(33)14-23)30(41)11-10-28(40)35-31-37-36-29(42-31)16-21-6-3-4-7-21/h5,8-9,12-14,17,21,26-27,39H,2-4,6-7,10-11,15-16,18-19,34H2,1H3,(H,35,37,40)/t26-,27+/m0/s1.

What are the key properties of N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide?

N'-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide has a molecular weight of 599.75 g/mol, XLogP of 4.79, 14 rotatable bonds, 3 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-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-N'-[(3-ethylphenyl)methyl]butanediamide is sourced from PubChem (CID 69320373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).