(3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid

C26H28BrClN4O6 — CID 142920753

About (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid

(3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid (PubChem CID 142920753) has the molecular formula C26H28BrClN4O6 and a molecular weight of 607.89 g/mol. Its IUPAC name is (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid.

Molecular Properties

• Compound Name: (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid
• PubChem CID: 142920753
• Molecular Formula: C26H28BrClN4O6
• Molecular Weight: 607.89 g/mol
• Exact Mass: 606.09
• IUPAC Name: (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid
• SMILES: C=C(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCCC2)c1)[C@H](CC(=O)O)c1cc(Cl)cc(Br)c1O
• InChI: InChI=1S/C26H28BrClN4O6/c1-14(19(12-24(35)36)20-9-16(28)10-21(27)25(20)37)31-23(34)13-30-26(38)15-7-17(11-18(33)8-15)32-22-5-3-2-4-6-29-22/h7-11,19,33,37H,1-6,12-13H2,(H,29,32)(H,30,38)(H,31,34)(H,35,36)/t19-/m0/s1
• InChIKey: AUOSTJRUSGDOBI-IBGZPJMESA-N
• XLogP: 4.52
• TPSA: 160.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.89
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid?

The IUPAC name of (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid (CID 142920753) is (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid.

What is the SMILES notation for (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid?

The canonical SMILES for (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid is C=C(NC(=O)CNC(=O)c1cc(O)cc(NC2=NCCCCC2)c1)[C@H](CC(=O)O)c1cc(Cl)cc(Br)c1O.

What is the InChIKey of (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid?

The InChIKey is AUOSTJRUSGDOBI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28BrClN4O6/c1-14(19(12-24(35)36)20-9-16(28)10-21(27)25(20)37)31-23(34)13-30-26(38)15-7-17(11-18(33)8-15)32-22-5-3-2-4-6-29-22/h7-11,19,33,37H,1-6,12-13H2,(H,29,32)(H,30,38)(H,31,34)(H,35,36)/t19-/m0/s1.

What are the key properties of (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid?

(3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid has a molecular weight of 607.89 g/mol, XLogP of 4.52, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-4-[[2-[[3-hydroxy-5-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]pent-4-enoic acid is sourced from PubChem (CID 142920753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).