(3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide

C20H26N4O5 — CID 163744590

About (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide

(3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide (PubChem CID 163744590) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide
• PubChem CID: 163744590
• Molecular Formula: C20H26N4O5
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.19
• IUPAC Name: (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide
• SMILES: C[C@@H](O)C(NC=O)C(=O)NCC(=O)N[C@@H](CC1=CCCc2ccccc21)C(N)=O
• InChI: InChI=1S/C20H26N4O5/c1-12(26)18(23-11-25)20(29)22-10-17(27)24-16(19(21)28)9-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,7-8,11-12,16,18,26H,4,6,9-10H2,1H3,(H2,21,28)(H,22,29)(H,23,25)(H,24,27)/t12-,16+,18?/m1/s1
• InChIKey: LKSVRCJZRQQVIQ-QSVGPNOESA-N
• XLogP: -1.01
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide?

The IUPAC name of (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide (CID 163744590) is (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide.

What is the SMILES notation for (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide?

The canonical SMILES for (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide is C[C@@H](O)C(NC=O)C(=O)NCC(=O)N[C@@H](CC1=CCCc2ccccc21)C(N)=O.

What is the InChIKey of (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide?

The InChIKey is LKSVRCJZRQQVIQ-QSVGPNOESA-N. The full InChI is InChI=1S/C20H26N4O5/c1-12(26)18(23-11-25)20(29)22-10-17(27)24-16(19(21)28)9-14-7-4-6-13-5-2-3-8-15(13)14/h2-3,5,7-8,11-12,16,18,26H,4,6,9-10H2,1H3,(H2,21,28)(H,22,29)(H,23,25)(H,24,27)/t12-,16+,18?/m1/s1.

What are the key properties of (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide?

(3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide has a molecular weight of 402.45 g/mol, XLogP of -1.01, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-[[(2S)-1-amino-3-(3,4-dihydronaphthalen-1-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-formamido-3-hydroxybutanamide is sourced from PubChem (CID 163744590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).