(2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid

C23H27BrN6O6 — CID 10218453

About (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid

(2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (PubChem CID 10218453) has the molecular formula C23H27BrN6O6 and a molecular weight of 563.41 g/mol. Its IUPAC name is (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
• PubChem CID: 10218453
• Molecular Formula: C23H27BrN6O6
• Molecular Weight: 563.41 g/mol
• Exact Mass: 562.12
• IUPAC Name: (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
• SMILES: O=C(Nc1ccccc1Br)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1O)C(=O)O
• InChI: InChI=1S/C23H27BrN6O6/c24-16-4-1-2-5-17(16)29-23(35)30-18(21(33)34)13-28-20(32)15-7-6-14(12-19(15)31)36-11-10-27-22-25-8-3-9-26-22/h1-2,4-7,12,18,31H,3,8-11,13H2,(H,28,32)(H,33,34)(H2,25,26,27)(H2,29,30,35)/t18-/m0/s1
• InChIKey: VIKTZVNRDYCIJA-SFHVURJKSA-N
• XLogP: 1.48
• TPSA: 173.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.41
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (CID 10218453) is (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is O=C(Nc1ccccc1Br)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1O)C(=O)O.

What is the InChIKey of (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?

The InChIKey is VIKTZVNRDYCIJA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27BrN6O6/c24-16-4-1-2-5-17(16)29-23(35)30-18(21(33)34)13-28-20(32)15-7-6-14(12-19(15)31)36-11-10-27-22-25-8-3-9-26-22/h1-2,4-7,12,18,31H,3,8-11,13H2,(H,28,32)(H,33,34)(H2,25,26,27)(H2,29,30,35)/t18-/m0/s1.

What are the key properties of (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid?

(2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 563.41 g/mol, XLogP of 1.48, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10218453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).