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

C37H50F2N4O5S — CID 58802742

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

(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide (PubChem CID 58802742) has the molecular formula C37H50F2N4O5S and a molecular weight of 700.89 g/mol. Its IUPAC name is (2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
• PubChem CID: 58802742
• Molecular Formula: C37H50F2N4O5S
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.35
• IUPAC Name: (2R)-2-(benzylcarbamoylamino)-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)NCc1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C37H50F2N4O5S/c1-4-11-32(12-5-2)49(47,48)25-34(43-37(46)41-23-27-13-8-7-9-14-27)36(45)42-33(20-29-18-30(38)21-31(39)19-29)35(44)24-40-22-28-16-10-15-26(6-3)17-28/h7-10,13-19,21,32-35,40,44H,4-6,11-12,20,22-25H2,1-3H3,(H,42,45)(H2,41,43,46)/t33-,34-,35+/m0/s1
• InChIKey: GERVFHNEFIMKKA-PUPDPRJKSA-N
• XLogP: 4.96
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide (CID 58802742) is (2R)-2-(benzylcarbamoylamino)-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 (2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide?

The canonical SMILES for (2R)-2-(benzylcarbamoylamino)-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)NCc1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

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

The InChIKey is GERVFHNEFIMKKA-PUPDPRJKSA-N. The full InChI is InChI=1S/C37H50F2N4O5S/c1-4-11-32(12-5-2)49(47,48)25-34(43-37(46)41-23-27-13-8-7-9-14-27)36(45)42-33(20-29-18-30(38)21-31(39)19-29)35(44)24-40-22-28-16-10-15-26(6-3)17-28/h7-10,13-19,21,32-35,40,44H,4-6,11-12,20,22-25H2,1-3H3,(H,42,45)(H2,41,43,46)/t33-,34-,35+/m0/s1.

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

(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide has a molecular weight of 700.89 g/mol, XLogP of 4.96, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide is sourced from PubChem (CID 58802742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).