methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H49N5O5 — CID 58313122

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313122) has the molecular formula C41H49N5O5 and a molecular weight of 691.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58313122
• Molecular Formula: C41H49N5O5
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCC6(CCOCC6)N5C(C)=O)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C41H49N5O5/c1-26(2)38(44-40(49)50-4)39(48)45-19-5-6-36(45)34-22-32(24-42-34)30-11-7-28(8-12-30)29-9-13-31(14-10-29)33-23-35(43-25-33)37-15-16-41(46(37)27(3)47)17-20-51-21-18-41/h7-14,24-26,36-38H,5-6,15-23H2,1-4H3,(H,44,49)/t36-,37?,38-/m0/s1
• InChIKey: SFCVFVKRKRJSBF-KRDNKVJXSA-N
• XLogP: 6.66
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313122) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCC6(CCOCC6)N5C(C)=O)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SFCVFVKRKRJSBF-KRDNKVJXSA-N. The full InChI is InChI=1S/C41H49N5O5/c1-26(2)38(44-40(49)50-4)39(48)45-19-5-6-36(45)34-22-32(24-42-34)30-11-7-28(8-12-30)29-9-13-31(14-10-29)33-23-35(43-25-33)37-15-16-41(46(37)27(3)47)17-20-51-21-18-41/h7-14,24-26,36-38H,5-6,15-23H2,1-4H3,(H,44,49)/t36-,37?,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 691.87 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).