(2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide

C34H50F2N4O6S — CID 58759966

About (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide

(2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide (PubChem CID 58759966) has the molecular formula C34H50F2N4O6S and a molecular weight of 680.86 g/mol. Its IUPAC name is (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
• PubChem CID: 58759966
• Molecular Formula: C34H50F2N4O6S
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.34
• IUPAC Name: (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C34H50F2N4O6S/c1-5-9-29(10-6-2)47(45,46)22-31(39-33(43)13-14-38-23(4)41)34(44)40-30(18-26-16-27(35)19-28(36)17-26)32(42)21-37-20-25-12-8-11-24(7-3)15-25/h8,11-12,15-17,19,29-32,37,42H,5-7,9-10,13-14,18,20-22H2,1-4H3,(H,38,41)(H,39,43)(H,40,44)/t30-,31+,32+/m0/s1
• InChIKey: ADJOHMZEHDPYSN-DCMFLLSESA-N
• XLogP: 3.10
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

The IUPAC name of (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide (CID 58759966) is (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide.

What is the SMILES notation for (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

The canonical SMILES for (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)CCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

The InChIKey is ADJOHMZEHDPYSN-DCMFLLSESA-N. The full InChI is InChI=1S/C34H50F2N4O6S/c1-5-9-29(10-6-2)47(45,46)22-31(39-33(43)13-14-38-23(4)41)34(44)40-30(18-26-16-27(35)19-28(36)17-26)32(42)21-37-20-25-12-8-11-24(7-3)15-25/h8,11-12,15-17,19,29-32,37,42H,5-7,9-10,13-14,18,20-22H2,1-4H3,(H,38,41)(H,39,43)(H,40,44)/t30-,31+,32+/m0/s1.

What are the key properties of (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

(2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide has a molecular weight of 680.86 g/mol, XLogP of 3.10, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide is sourced from PubChem (CID 58759966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).