N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide

C25H38F2N4O4S2 — CID 68609868

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide (PubChem CID 68609868) has the molecular formula C25H38F2N4O4S2 and a molecular weight of 560.73 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
• PubChem CID: 68609868
• Molecular Formula: C25H38F2N4O4S2
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.23
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide
• SMILES: CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cnc(CC)s1
• InChI: InChI=1S/C25H38F2N4O4S2/c1-4-8-31(9-5-2)37(34,35)10-7-24(33)30-22(13-18-11-19(26)14-20(27)12-18)23(32)17-28-15-21-16-29-25(6-3)36-21/h11-12,14,16,22-23,28,32H,4-10,13,15,17H2,1-3H3,(H,30,33)/t22-,23-/m0/s1
• InChIKey: AAISPZSQDIMWOK-GOTSBHOMSA-N
• XLogP: 3.00
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide (CID 68609868) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cnc(CC)s1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?

The InChIKey is AAISPZSQDIMWOK-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H38F2N4O4S2/c1-4-8-31(9-5-2)37(34,35)10-7-24(33)30-22(13-18-11-19(26)14-20(27)12-18)23(32)17-28-15-21-16-29-25(6-3)36-21/h11-12,14,16,22-23,28,32H,4-10,13,15,17H2,1-3H3,(H,30,33)/t22-,23-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide has a molecular weight of 560.73 g/mol, XLogP of 3.00, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-hydroxybutan-2-yl]-3-(dipropylsulfamoyl)propanamide is sourced from PubChem (CID 68609868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).