methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C49H60FN9O8 — CID 58032050

About methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 58032050) has the molecular formula C49H60FN9O8 and a molecular weight of 922.07 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 58032050
• Molecular Formula: C49H60FN9O8
• Molecular Weight: 922.07 g/mol
• Exact Mass: 921.45
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5c4)N3c3ccc(C4CC4)cc3F)cc2[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C49H60FN9O8/c1-26(64-3)42(55-48(62)66-5)46(60)57-21-7-9-40(57)44-51-33-16-13-30(24-35(33)53-44)37-19-20-38(59(37)39-18-15-29(23-32(39)50)28-11-12-28)31-14-17-34-36(25-31)54-45(52-34)41-10-8-22-58(41)47(61)43(27(2)65-4)56-49(63)67-6/h13-18,23-28,37-38,40-43H,7-12,19-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t26-,27-,37+,38?,40+,41+,42+,43+/m1/s1
• InChIKey: WYMDNNAQKNBCRO-RLXZUISZSA-N
• XLogP: 7.38
• TPSA: 196.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.07
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 58032050) is methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-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-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CC[C@@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5c4)N3c3ccc(C4CC4)cc3F)cc2[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is WYMDNNAQKNBCRO-RLXZUISZSA-N. The full InChI is InChI=1S/C49H60FN9O8/c1-26(64-3)42(55-48(62)66-5)46(60)57-21-7-9-40(57)44-51-33-16-13-30(24-35(33)53-44)37-19-20-38(59(37)39-18-15-29(23-32(39)50)28-11-12-28)31-14-17-34-36(25-31)54-45(52-34)41-10-8-22-58(41)47(61)43(27(2)65-4)56-49(63)67-6/h13-18,23-28,37-38,40-43H,7-12,19-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t26-,27-,37+,38?,40+,41+,42+,43+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 922.07 g/mol, XLogP of 7.38, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2S)-1-(4-cyclopropyl-2-fluorophenyl)-5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58032050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).