methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C28H33BrN2O4 — CID 158496804

About methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158496804) has the molecular formula C28H33BrN2O4 and a molecular weight of 541.49 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 158496804
• Molecular Formula: C28H33BrN2O4
• Molecular Weight: 541.49 g/mol
• Exact Mass: 540.16
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3c2CC2CC(=O)CC32)C1)C(C)C
• InChI: InChI=1S/C28H33BrN2O4/c1-15(2)20(13-26(33)35-3)28(34)31-8-4-5-25(31)24-11-17(14-30-24)19-6-7-23(29)27-21-12-18(32)9-16(21)10-22(19)27/h6-7,14-16,20-21,25H,4-5,8-13H2,1-3H3/t16?,20-,21?,25-/m0/s1
• InChIKey: CAXGZBOEFINERI-ADSUUUSASA-N
• XLogP: 5.08
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158496804) is methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3c2CC2CC(=O)CC32)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is CAXGZBOEFINERI-ADSUUUSASA-N. The full InChI is InChI=1S/C28H33BrN2O4/c1-15(2)20(13-26(33)35-3)28(34)31-8-4-5-25(31)24-11-17(14-30-24)19-6-7-23(29)27-21-12-18(32)9-16(21)10-22(19)27/h6-7,14-16,20-21,25H,4-5,8-13H2,1-3H3/t16?,20-,21?,25-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 541.49 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158496804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).