[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

C39H45FN8O6 — CID 68605387

About [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 68605387) has the molecular formula C39H45FN8O6 and a molecular weight of 740.84 g/mol. Its IUPAC name is [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 68605387
• Molecular Formula: C39H45FN8O6
• Molecular Weight: 740.84 g/mol
• Exact Mass: 740.34
• IUPAC Name: [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C5CC5)[nH]4)c(F)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C39H45FN8O6/c1-21(2)32(46-39(53)54-3)36(49)47-16-4-6-30(47)34-41-19-28(43-34)23-10-8-22(9-11-23)25-14-15-26(27(40)18-25)29-20-42-35(44-29)31-7-5-17-48(31)37(50)33(24-12-13-24)45-38(51)52/h8-11,14-15,18-21,24,30-33,45H,4-7,12-13,16-17H2,1-3H3,(H,41,43)(H,42,44)(H,46,53)(H,51,52)/t30-,31-,32-,33-/m0/s1
• InChIKey: MDASVKAFAPWNDB-YRCZKMHPSA-N
• XLogP: 6.03
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.84
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (CID 68605387) is [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C5CC5)[nH]4)c(F)c3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is MDASVKAFAPWNDB-YRCZKMHPSA-N. The full InChI is InChI=1S/C39H45FN8O6/c1-21(2)32(46-39(53)54-3)36(49)47-16-4-6-30(47)34-41-19-28(43-34)23-10-8-22(9-11-23)25-14-15-26(27(40)18-25)29-20-42-35(44-29)31-7-5-17-48(31)37(50)33(24-12-13-24)45-38(51)52/h8-11,14-15,18-21,24,30-33,45H,4-7,12-13,16-17H2,1-3H3,(H,41,43)(H,42,44)(H,46,53)(H,51,52)/t30-,31-,32-,33-/m0/s1.

What are the key properties of [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 740.84 g/mol, XLogP of 6.03, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 68605387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).