benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C28H34N4O4 — CID 24660902

About benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 24660902) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 24660902
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)CC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C28H34N4O4/c1-20(2)16-26(33)31-12-14-32(15-13-31)27(34)25(17-22-18-29-24-11-7-6-10-23(22)24)30-28(35)36-19-21-8-4-3-5-9-21/h3-11,18,20,25,29H,12-17,19H2,1-2H3,(H,30,35)/t25-/m0/s1
• InChIKey: JECWVBFNMVOVDE-VWLOTQADSA-N
• XLogP: 3.72
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 24660902) is benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)CC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is JECWVBFNMVOVDE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-20(2)16-26(33)31-12-14-32(15-13-31)27(34)25(17-22-18-29-24-11-7-6-10-23(22)24)30-28(35)36-19-21-8-4-3-5-9-21/h3-11,18,20,25,29H,12-17,19H2,1-2H3,(H,30,35)/t25-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 490.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-methylbutanoyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24660902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).