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

C24H34F2N4O6S — CID 10143752

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

2-cyanoethyl 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 10143752) has the molecular formula C24H34F2N4O6S and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-cyanoethyl 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: 2-cyanoethyl 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: 10143752
• Molecular Formula: C24H34F2N4O6S
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-cyanoethyl 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)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1
• InChI: InChI=1S/C24H34F2N4O6S/c1-2-3-9-37(34,35)15-21(30-24(33)36-8-4-7-27)23(32)29-20(22(31)14-28-19-5-6-19)12-16-10-17(25)13-18(26)11-16/h10-11,13,19-22,28,31H,2-6,8-9,12,14-15H2,1H3,(H,29,32)(H,30,33)/t20-,21+,22+/m0/s1
• InChIKey: QRVPDYIDLURCMN-BHDDXSALSA-N
• XLogP: 1.33
• TPSA: 157.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 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 2-cyanoethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10143752) is 2-cyanoethyl 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 2-cyanoethyl 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 2-cyanoethyl 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)OCCC#N)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1.

What is the InChIKey of 2-cyanoethyl 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 QRVPDYIDLURCMN-BHDDXSALSA-N. The full InChI is InChI=1S/C24H34F2N4O6S/c1-2-3-9-37(34,35)15-21(30-24(33)36-8-4-7-27)23(32)29-20(22(31)14-28-19-5-6-19)12-16-10-17(25)13-18(26)11-16/h10-11,13,19-22,28,31H,2-6,8-9,12,14-15H2,1H3,(H,29,32)(H,30,33)/t20-,21+,22+/m0/s1.

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

2-cyanoethyl 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 544.62 g/mol, XLogP of 1.33, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl 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 10143752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).