(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid

C28H28N4O7 — CID 10392281

About (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid

(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 10392281) has the molecular formula C28H28N4O7 and a molecular weight of 532.55 g/mol. Its IUPAC name is (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
• PubChem CID: 10392281
• Molecular Formula: C28H28N4O7
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
• SMILES: O=C(O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C28H28N4O7/c33-22-11-7-18(8-12-22)13-24(30-26(34)23-15-19-3-1-2-4-20(19)16-29-23)27(35)31-25(28(36)37)14-17-5-9-21(10-6-17)32(38)39/h1-12,23-25,29,33H,13-16H2,(H,30,34)(H,31,35)(H,36,37)/t23-,24-,25-/m1/s1
• InChIKey: HCWPBJKYAZWKGG-UBFVSLLYSA-N
• XLogP: 1.85
• TPSA: 170.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid (CID 10392281) is (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid is O=C(O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1Cc2ccccc2CN1.

What is the InChIKey of (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?

The InChIKey is HCWPBJKYAZWKGG-UBFVSLLYSA-N. The full InChI is InChI=1S/C28H28N4O7/c33-22-11-7-18(8-12-22)13-24(30-26(34)23-15-19-3-1-2-4-20(19)16-29-23)27(35)31-25(28(36)37)14-17-5-9-21(10-6-17)32(38)39/h1-12,23-25,29,33H,13-16H2,(H,30,34)(H,31,35)(H,36,37)/t23-,24-,25-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid?

(2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 532.55 g/mol, XLogP of 1.85, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 10392281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).