(2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide

C31H45F2N3O4S — CID 69318569

About (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide

(2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide (PubChem CID 69318569) has the molecular formula C31H45F2N3O4S and a molecular weight of 593.78 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide
• PubChem CID: 69318569
• Molecular Formula: C31H45F2N3O4S
• Molecular Weight: 593.78 g/mol
• Exact Mass: 593.31
• IUPAC Name: (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](N)C(=O)N(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C1(c2cccc(CC)c2)CC1
• InChI: InChI=1S/C31H45F2N3O4S/c1-4-8-26(9-5-2)41(39,40)20-28(35)30(38)36(31(12-13-31)23-11-7-10-21(6-3)14-23)19-29(37)27(34)17-22-15-24(32)18-25(33)16-22/h7,10-11,14-16,18,26-29,37H,4-6,8-9,12-13,17,19-20,34-35H2,1-3H3/t27-,28+,29+/m0/s1
• InChIKey: SJUKTOVTZRHAMK-ZGIBFIJWSA-N
• XLogP: 3.99
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.78
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide?

The IUPAC name of (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide (CID 69318569) is (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide?

The canonical SMILES for (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide is CCCC(CCC)S(=O)(=O)C[C@@H](N)C(=O)N(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C1(c2cccc(CC)c2)CC1.

What is the InChIKey of (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide?

The InChIKey is SJUKTOVTZRHAMK-ZGIBFIJWSA-N. The full InChI is InChI=1S/C31H45F2N3O4S/c1-4-8-26(9-5-2)41(39,40)20-28(35)30(38)36(31(12-13-31)23-11-7-10-21(6-3)14-23)19-29(37)27(34)17-22-15-24(32)18-25(33)16-22/h7,10-11,14-16,18,26-29,37H,4-6,8-9,12-13,17,19-20,34-35H2,1-3H3/t27-,28+,29+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide?

(2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide has a molecular weight of 593.78 g/mol, XLogP of 3.99, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[1-(3-ethylphenyl)cyclopropyl]-3-heptan-4-ylsulfonylpropanamide is sourced from PubChem (CID 69318569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).