(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide

C46H63F2N3O6S — CID 142242841

About (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide

(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide (PubChem CID 142242841) has the molecular formula C46H63F2N3O6S and a molecular weight of 824.09 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide
• PubChem CID: 142242841
• Molecular Formula: C46H63F2N3O6S
• Molecular Weight: 824.09 g/mol
• Exact Mass: 823.44
• IUPAC Name: (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide
• SMILES: CCCC(CCC)S(=O)(=O)C[C@H](NC12C(=O)C(C)(OCc3ccccc3)CCC1C2(C)C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C46H63F2N3O6S/c1-7-14-37(15-8-2)58(55,56)30-39(51-46-41(44(46,4)5)20-21-45(6,43(46)54)57-29-32-16-11-10-12-17-32)42(53)50-38(25-34-23-35(47)26-36(48)24-34)40(52)28-49-27-33-19-13-18-31(9-3)22-33/h10-13,16-19,22-24,26,37-41,49,51-52H,7-9,14-15,20-21,25,27-30H2,1-6H3,(H,50,53)/t38-,39-,40+,41?,45?,46?/m0/s1
• InChIKey: CRYYMRHDLWLZFR-BDDUIRKASA-N
• XLogP: 6.78
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.09
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide?

The IUPAC name of (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide (CID 142242841) is (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide?

The canonical SMILES for (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide is CCCC(CCC)S(=O)(=O)C[C@H](NC12C(=O)C(C)(OCc3ccccc3)CCC1C2(C)C)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide?

The InChIKey is CRYYMRHDLWLZFR-BDDUIRKASA-N. The full InChI is InChI=1S/C46H63F2N3O6S/c1-7-14-37(15-8-2)58(55,56)30-39(51-46-41(44(46,4)5)20-21-45(6,43(46)54)57-29-32-16-11-10-12-17-32)42(53)50-38(25-34-23-35(47)26-36(48)24-34)40(52)28-49-27-33-19-13-18-31(9-3)22-33/h10-13,16-19,22-24,26,37-41,49,51-52H,7-9,14-15,20-21,25,27-30H2,1-6H3,(H,50,53)/t38-,39-,40+,41?,45?,46?/m0/s1.

What are the key properties of (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide?

(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide has a molecular weight of 824.09 g/mol, XLogP of 6.78, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-[(3,7,7-trimethyl-2-oxo-3-phenylmethoxy-1-bicyclo[4.1.0]heptanyl)amino]propanamide is sourced from PubChem (CID 142242841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).