(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid

C28H36ClN5O7 — CID 122191849

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 122191849) has the molecular formula C28H36ClN5O7 and a molecular weight of 590.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 122191849
• Molecular Formula: C28H36ClN5O7
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.23
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C28H36ClN5O7/c1-16(2)11-23(28(40)41)34-27(39)22(13-18-3-7-19(29)8-4-18)33-25(37)15-31-24(36)14-32-26(38)21(30)12-17-5-9-20(35)10-6-17/h3-10,16,21-23,35H,11-15,30H2,1-2H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)(H,40,41)/t21-,22-,23-/m0/s1
• InChIKey: MYQZPZQCBNPGID-VABKMULXSA-N
• XLogP: 0.49
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid (CID 122191849) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is MYQZPZQCBNPGID-VABKMULXSA-N. The full InChI is InChI=1S/C28H36ClN5O7/c1-16(2)11-23(28(40)41)34-27(39)22(13-18-3-7-19(29)8-4-18)33-25(37)15-31-24(36)14-32-26(38)21(30)12-17-5-9-20(35)10-6-17/h3-10,16,21-23,35H,11-15,30H2,1-2H3,(H,31,36)(H,32,38)(H,33,37)(H,34,39)(H,40,41)/t21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 590.08 g/mol, XLogP of 0.49, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122191849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).