methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C22H33F2N3O6S — CID 10164264

About methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10164264) has the molecular formula C22H33F2N3O6S and a molecular weight of 505.58 g/mol. Its IUPAC name is methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 10164264
• Molecular Formula: C22H33F2N3O6S
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.21
• IUPAC Name: methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1
• InChI: InChI=1S/C22H33F2N3O6S/c1-3-4-7-34(31,32)13-19(27-22(30)33-2)21(29)26-18(20(28)12-25-17-5-6-17)10-14-8-15(23)11-16(24)9-14/h8-9,11,17-20,25,28H,3-7,10,12-13H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+,20+/m0/s1
• InChIKey: XBMVSPZKGQDXGZ-XUVXKRRUSA-N
• XLogP: 1.04
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10164264) is methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1.

What is the InChIKey of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is XBMVSPZKGQDXGZ-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H33F2N3O6S/c1-3-4-7-34(31,32)13-19(27-22(30)33-2)21(29)26-18(20(28)12-25-17-5-6-17)10-14-8-15(23)11-16(24)9-14/h8-9,11,17-20,25,28H,3-7,10,12-13H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+,20+/m0/s1.

What are the key properties of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 505.58 g/mol, XLogP of 1.04, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10164264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).