(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

C28H31N3O3 — CID 100545064

About (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (PubChem CID 100545064) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
• PubChem CID: 100545064
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23
• InChI: InChI=1S/C28H31N3O3/c1-5-19(3)29-27(33)20(4)30(16-21-14-12-18(2)13-15-21)25(32)17-31-24-11-7-9-22-8-6-10-23(26(22)24)28(31)34/h6-15,19-20H,5,16-17H2,1-4H3,(H,29,33)/t19-,20+/m0/s1
• InChIKey: DVFZSWMPITUVQC-VQTJNVASSA-N
• XLogP: 4.44
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide (CID 100545064) is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

The InChIKey is DVFZSWMPITUVQC-VQTJNVASSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-5-19(3)29-27(33)20(4)30(16-21-14-12-18(2)13-15-21)25(32)17-31-24-11-7-9-22-8-6-10-23(26(22)24)28(31)34/h6-15,19-20H,5,16-17H2,1-4H3,(H,29,33)/t19-,20+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide has a molecular weight of 457.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 100545064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).