methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C43H52FN7O8 — CID 147451227

About methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 147451227) has the molecular formula C43H52FN7O8 and a molecular weight of 813.93 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 147451227
• Molecular Formula: C43H52FN7O8
• Molecular Weight: 813.93 g/mol
• Exact Mass: 813.39
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Cc2cc(F)c(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C4)cc2O3)[nH]1
• InChI: InChI=1S/C43H52FN7O8/c1-7-23(2)37(48-42(54)57-5)40(52)51-15-9-11-34(51)39-46-22-32(47-39)25-12-13-35-26(16-25)17-27-18-30(44)29(20-36(27)59-35)28-19-31(45-21-28)33-10-8-14-50(33)41(53)38(24(3)56-4)49-43(55)58-6/h12-13,16,18,20-24,33-34,37-38H,7-11,14-15,17,19H2,1-6H3,(H,46,47)(H,48,54)(H,49,55)/t23-,24+,33-,34-,37-,38-/m0/s1
• InChIKey: DYCJWEPDRVMJOE-ZHIPDFGRSA-N
• XLogP: 6.28
• TPSA: 176.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.93
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 147451227) is methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-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-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Cc2cc(F)c(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C4)cc2O3)[nH]1.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is DYCJWEPDRVMJOE-ZHIPDFGRSA-N. The full InChI is InChI=1S/C43H52FN7O8/c1-7-23(2)37(48-42(54)57-5)40(52)51-15-9-11-34(51)39-46-22-32(47-39)25-12-13-35-26(16-25)17-27-18-30(44)29(20-36(27)59-35)28-19-31(45-21-28)33-10-8-14-50(33)41(53)38(24(3)56-4)49-43(55)58-6/h12-13,16,18,20-24,33-34,37-38H,7-11,14-15,17,19H2,1-6H3,(H,46,47)(H,48,54)(H,49,55)/t23-,24+,33-,34-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 813.93 g/mol, XLogP of 6.28, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[4-[2-fluoro-7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-xanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147451227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).