methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C46H48FN9O7 — CID 70649242

About methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 70649242) has the molecular formula C46H48FN9O7 and a molecular weight of 857.94 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 70649242
• Molecular Formula: C46H48FN9O7
• Molecular Weight: 857.94 g/mol
• Exact Mass: 857.37
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)c(F)c4)ccc3c2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C46H48FN9O7/c1-26(61-2)39(53-45(59)62-3)43(57)55-20-8-12-37(55)41-48-24-35(51-41)29-16-19-33-28(22-29)15-18-34(50-33)30-14-17-31(32(47)23-30)36-25-49-42(52-36)38-13-9-21-56(38)44(58)40(54-46(60)63-4)27-10-6-5-7-11-27/h5-7,10-11,14-19,22-26,37-40H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t26-,37+,38+,39+,40-/m1/s1
• InChIKey: DEHSVFPARRKZHY-NTQXEIMRSA-N
• XLogP: 7.00
• TPSA: 196.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.94
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 70649242) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)c(F)c4)ccc3c2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is DEHSVFPARRKZHY-NTQXEIMRSA-N. The full InChI is InChI=1S/C46H48FN9O7/c1-26(61-2)39(53-45(59)62-3)43(57)55-20-8-12-37(55)41-48-24-35(51-41)29-16-19-33-28(22-29)15-18-34(50-33)30-14-17-31(32(47)23-30)36-25-49-42(52-36)38-13-9-21-56(38)44(58)40(54-46(60)63-4)27-10-6-5-7-11-27/h5-7,10-11,14-19,22-26,37-40H,8-9,12-13,20-21H2,1-4H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t26-,37+,38+,39+,40-/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 857.94 g/mol, XLogP of 7.00, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70649242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).