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

C45H51FN8O9 — CID 118340358

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

[(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 118340358) has the molecular formula C45H51FN8O9 and a molecular weight of 866.95 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 118340358
• Molecular Formula: C45H51FN8O9
• Molecular Weight: 866.95 g/mol
• Exact Mass: 866.38
• IUPAC Name: [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C6CCOCC6)[nH]5)cc4F)cc3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C45H51FN8O9/c1-60-45(59)52-39(26-12-18-62-19-13-26)43(56)54-15-3-5-35(54)40-47-23-32(49-40)27-7-9-36-29(20-27)22-37(63-36)30-8-6-28(21-31(30)46)33-24-48-41(50-33)34-4-2-14-53(34)42(55)38(51-44(57)58)25-10-16-61-17-11-25/h6-9,20-26,34-35,38-39,51H,2-5,10-19H2,1H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t34-,35?,38-,39?/m0/s1
• InChIKey: MWRWRYSZVDVCBK-KLJMVYPSSA-N
• XLogP: 6.56
• TPSA: 217.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.95
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 118340358) is [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

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

The canonical SMILES for [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C6CCOCC6)[nH]5)cc4F)cc3c2)[nH]1)C1CCOCC1.

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

The InChIKey is MWRWRYSZVDVCBK-KLJMVYPSSA-N. The full InChI is InChI=1S/C45H51FN8O9/c1-60-45(59)52-39(26-12-18-62-19-13-26)43(56)54-15-3-5-35(54)40-47-23-32(49-40)27-7-9-36-29(20-27)22-37(63-36)30-8-6-28(21-31(30)46)33-24-48-41(50-33)34-4-2-14-53(34)42(55)38(51-44(57)58)25-10-16-61-17-11-25/h6-9,20-26,34-35,38-39,51H,2-5,10-19H2,1H3,(H,47,49)(H,48,50)(H,52,59)(H,57,58)/t34-,35?,38-,39?/m0/s1.

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

[(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 866.95 g/mol, XLogP of 6.56, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 118340358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).