methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H57N5O8 — CID 149145420

About methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 149145420) has the molecular formula C47H57N5O8 and a molecular weight of 820.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 149145420
• Molecular Formula: C47H57N5O8
• Molecular Weight: 820.00 g/mol
• Exact Mass: 819.42
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=C5COCC5=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C47H57N5O8/c1-27(2)41(49-45(55)58-5)43(53)52-26-47(17-18-47)22-40(52)38-20-33(23-48-38)31-11-9-29(10-12-31)30-13-15-32(16-14-30)34-21-35(37-25-60-24-36(34)37)39-8-7-19-51(39)44(54)42(28(3)57-4)50-46(56)59-6/h9-16,23,27-28,39-42H,7-8,17-22,24-26H2,1-6H3,(H,49,55)(H,50,56)/t28-,39+,40+,41+,42+/m1/s1
• InChIKey: RKCFZBALCFDZIS-UNLRADPFSA-N
• XLogP: 6.54
• TPSA: 148.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.00
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 149145420) is methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=C5COCC5=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RKCFZBALCFDZIS-UNLRADPFSA-N. The full InChI is InChI=1S/C47H57N5O8/c1-27(2)41(49-45(55)58-5)43(53)52-26-47(17-18-47)22-40(52)38-20-33(23-48-38)31-11-9-29(10-12-31)30-13-15-32(16-14-30)34-21-35(37-25-60-24-36(34)37)39-8-7-19-51(39)44(54)42(28(3)57-4)50-46(56)59-6/h9-16,23,27-28,39-42H,7-8,17-22,24-26H2,1-6H3,(H,49,55)(H,50,56)/t28-,39+,40+,41+,42+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 820.00 g/mol, XLogP of 6.54, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[4-[4-[4-[6-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3,5-dihydro-1H-cyclopenta[c]furan-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 149145420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).