(2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid

C55H56N6O10 — CID 130468797

About (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid

(2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 130468797) has the molecular formula C55H56N6O10 and a molecular weight of 961.09 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid
• PubChem CID: 130468797
• Molecular Formula: C55H56N6O10
• Molecular Weight: 961.09 g/mol
• Exact Mass: 960.41
• IUPAC Name: (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)NC(Cc3ccc4c(c3)OC(c3ccccc3)O4)C(=O)N[C@@H](N)C(=O)N[C@@H](Cc3ccc4c(c3)OC(c3ccccc3)O4)C(=O)O)cc2)cc1
• InChI: InChI=1S/C55H56N6O10/c1-2-3-10-33-15-19-36(20-16-33)37-21-23-38(24-22-37)49(62)58-41(27-28-56)50(63)59-42(29-34-17-25-44-46(31-34)70-54(68-44)39-11-6-4-7-12-39)51(64)61-48(57)52(65)60-43(53(66)67)30-35-18-26-45-47(32-35)71-55(69-45)40-13-8-5-9-14-40/h4-9,11-26,31-32,41-43,48,54-55H,2-3,10,27-30,56-57H2,1H3,(H,58,62)(H,59,63)(H,60,65)(H,61,64)(H,66,67)/t41-,42?,43-,48+,54?,55?/m0/s1
• InChIKey: AVMCSZYWTDUOFA-CIXOYFFLSA-N
• XLogP: 6.02
• TPSA: 242.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.09
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid (CID 130468797) is (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)NC(Cc3ccc4c(c3)OC(c3ccccc3)O4)C(=O)N[C@@H](N)C(=O)N[C@@H](Cc3ccc4c(c3)OC(c3ccccc3)O4)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid?

The InChIKey is AVMCSZYWTDUOFA-CIXOYFFLSA-N. The full InChI is InChI=1S/C55H56N6O10/c1-2-3-10-33-15-19-36(20-16-33)37-21-23-38(24-22-37)49(62)58-41(27-28-56)50(63)59-42(29-34-17-25-44-46(31-34)70-54(68-44)39-11-6-4-7-12-39)51(64)61-48(57)52(65)60-43(53(66)67)30-35-18-26-45-47(32-35)71-55(69-45)40-13-8-5-9-14-40/h4-9,11-26,31-32,41-43,48,54-55H,2-3,10,27-30,56-57H2,1H3,(H,58,62)(H,59,63)(H,60,65)(H,61,64)(H,66,67)/t41-,42?,43-,48+,54?,55?/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid?

(2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 961.09 g/mol, XLogP of 6.02, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-2-[[2-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoyl]amino]acetyl]amino]-3-(2-phenyl-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 130468797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).