N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C29H31N3O2 — CID 51866308

About N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 51866308) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
• PubChem CID: 51866308
• Molecular Formula: C29H31N3O2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.24
• IUPAC Name: N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)N[C@@H](C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(C)C
• InChI: InChI=1S/C29H31N3O2/c1-19(2)27(32-28(33)22-14-8-7-11-20(22)3)29(34)31-17-24(21-12-5-4-6-13-21)25-18-30-26-16-10-9-15-23(25)26/h4-16,18-19,24,27,30H,17H2,1-3H3,(H,31,34)(H,32,33)/t24-,27-/m1/s1
• InChIKey: XQYLQVKQGJFLKX-SHQCIBLASA-N
• XLogP: 5.18
• TPSA: 73.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?

The IUPAC name of N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 51866308) is N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H](C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(C)C.

What is the InChIKey of N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?

The InChIKey is XQYLQVKQGJFLKX-SHQCIBLASA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19(2)27(32-28(33)22-14-8-7-11-20(22)3)29(34)31-17-24(21-12-5-4-6-13-21)25-18-30-26-16-10-9-15-23(25)26/h4-16,18-19,24,27,30H,17H2,1-3H3,(H,31,34)(H,32,33)/t24-,27-/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?

N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 453.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 51866308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).