methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C29H30N4O4 — CID 131731551

About methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 131731551) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
• PubChem CID: 131731551
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
• SMILES: COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc5c(c4)CCC5)cn3)cc2C1=O
• InChI: InChI=1S/C29H30N4O4/c1-17(2)26(28(35)37-3)33-16-21-8-7-20(14-24(21)27(33)34)25-12-11-23(15-30-25)32-29(36)31-22-10-9-18-5-4-6-19(18)13-22/h7-15,17,26H,4-6,16H2,1-3H3,(H2,31,32,36)/t26-/m0/s1
• InChIKey: KSXOKCKVADMOAM-SANMLTNESA-N
• XLogP: 5.03
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 131731551) is methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc5c(c4)CCC5)cn3)cc2C1=O.

What is the InChIKey of methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

The InChIKey is KSXOKCKVADMOAM-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N4O4/c1-17(2)26(28(35)37-3)33-16-21-8-7-20(14-24(21)27(33)34)25-12-11-23(15-30-25)32-29(36)31-22-10-9-18-5-4-6-19(18)13-22/h7-15,17,26H,4-6,16H2,1-3H3,(H2,31,32,36)/t26-/m0/s1.

What are the key properties of methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?

methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 498.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[5-[5-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 131731551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).