N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide

C28H31N3O4 — CID 56598017

About N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide

N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide (PubChem CID 56598017) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
• PubChem CID: 56598017
• Molecular Formula: C28H31N3O4
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.23
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
• SMILES: CC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C28H31N3O4/c1-18(2)25(17-32)31-26(33)19(3)29-28(35)24(30-27(34)22-10-5-4-6-11-22)16-20-13-14-21-9-7-8-12-23(21)15-20/h4-15,17-19,24-25H,16H2,1-3H3,(H,29,35)(H,30,34)(H,31,33)/t19-,24+,25+/m0/s1
• InChIKey: VOONRSOHLJJETQ-QTLGCAHFSA-N
• XLogP: 3.03
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide (CID 56598017) is N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide is CC(C)[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?

The InChIKey is VOONRSOHLJJETQ-QTLGCAHFSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-18(2)25(17-32)31-26(33)19(3)29-28(35)24(30-27(34)22-10-5-4-6-11-22)16-20-13-14-21-9-7-8-12-23(21)15-20/h4-15,17-19,24-25H,16H2,1-3H3,(H,29,35)(H,30,34)(H,31,33)/t19-,24+,25+/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide?

N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide has a molecular weight of 473.57 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 56598017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).