(4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid

C25H35N5O10 — CID 122461562

About (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid

(4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid (PubChem CID 122461562) has the molecular formula C25H35N5O10 and a molecular weight of 565.58 g/mol. Its IUPAC name is (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid
• PubChem CID: 122461562
• Molecular Formula: C25H35N5O10
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.24
• IUPAC Name: (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid
• SMILES: CC(=O)c1ccc(CC(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(=O)NCCOCC(N)=O)cc1
• InChI: InChI=1S/C25H35N5O10/c1-14(31)16-4-2-15(3-5-16)12-19(24(38)28-10-11-40-13-20(27)32)30-25(39)18(7-9-22(35)36)29-23(37)17(26)6-8-21(33)34/h2-5,17-19H,6-13,26H2,1H3,(H2,27,32)(H,28,38)(H,29,37)(H,30,39)(H,33,34)(H,35,36)/t17-,18-,19?/m1/s1
• InChIKey: MGWVSNSMICCFRX-PWCSWUJKSA-N
• XLogP: -1.92
• TPSA: 257.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid (CID 122461562) is (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid is CC(=O)c1ccc(CC(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](N)CCC(=O)O)C(=O)NCCOCC(N)=O)cc1.

What is the InChIKey of (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The InChIKey is MGWVSNSMICCFRX-PWCSWUJKSA-N. The full InChI is InChI=1S/C25H35N5O10/c1-14(31)16-4-2-15(3-5-16)12-19(24(38)28-10-11-40-13-20(27)32)30-25(39)18(7-9-22(35)36)29-23(37)17(26)6-8-21(33)34/h2-5,17-19H,6-13,26H2,1H3,(H2,27,32)(H,28,38)(H,29,37)(H,30,39)(H,33,34)(H,35,36)/t17-,18-,19?/m1/s1.

What are the key properties of (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid?

(4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid has a molecular weight of 565.58 g/mol, XLogP of -1.92, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-1-[[3-(4-acetylphenyl)-1-[2-(2-amino-2-oxoethoxy)ethylamino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-5-oxopentanoic acid is sourced from PubChem (CID 122461562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).