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

C28H44F2N4O7S — CID 10232753

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

2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 10232753) has the molecular formula C28H44F2N4O7S and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 10232753
• Molecular Formula: C28H44F2N4O7S
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.29
• IUPAC Name: 2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1
• InChI: InChI=1S/C28H44F2N4O7S/c1-4-6-23(7-5-2)42(39,40)17-25(34-28(38)41-11-10-31-18(3)35)27(37)33-24(26(36)16-32-22-8-9-22)14-19-12-20(29)15-21(30)13-19/h12-13,15,22-26,32,36H,4-11,14,16-17H2,1-3H3,(H,31,35)(H,33,37)(H,34,38)/t24-,25+,26+/m0/s1
• InChIKey: KEVXRNKTMJFLJC-JIMJEQGWSA-N
• XLogP: 1.72
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
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-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of 2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 10232753) is 2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for 2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1.

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

The InChIKey is KEVXRNKTMJFLJC-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H44F2N4O7S/c1-4-6-23(7-5-2)42(39,40)17-25(34-28(38)41-11-10-31-18(3)35)27(37)33-24(26(36)16-32-22-8-9-22)14-19-12-20(29)15-21(30)13-19/h12-13,15,22-26,32,36H,4-11,14,16-17H2,1-3H3,(H,31,35)(H,33,37)(H,34,38)/t24-,25+,26+/m0/s1.

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

2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 618.74 g/mol, XLogP of 1.72, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamidoethyl N-[(2S)-1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10232753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).