4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide

C51H57N7O7 — CID 155563173

About 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide

4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide (PubChem CID 155563173) has the molecular formula C51H57N7O7 and a molecular weight of 880.06 g/mol. Its IUPAC name is 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide
• PubChem CID: 155563173
• Molecular Formula: C51H57N7O7
• Molecular Weight: 880.06 g/mol
• Exact Mass: 879.43
• IUPAC Name: 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide
• SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C51H57N7O7/c1-34(56-50(64)43(52)30-36-23-25-38(59)26-24-36)49(63)55-32-47(61)57-44(31-35-14-4-2-5-15-35)51(65)54-28-13-22-46(60)53-27-10-3-11-29-58-33-42(40-19-8-9-21-45(40)58)48(62)41-20-12-17-37-16-6-7-18-39(37)41/h2,4-9,12,14-21,23-26,33-34,43-44,59H,3,10-11,13,22,27-32,52H2,1H3,(H,53,60)(H,54,65)(H,55,63)(H,56,64)(H,57,61)/t34-,43+,44+/m1/s1
• InChIKey: ATCYWTVPBMJFBN-LBWJJRGQSA-N
• XLogP: 4.83
• TPSA: 213.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.06
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide?

The IUPAC name of 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide (CID 155563173) is 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide.

What is the SMILES notation for 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide?

The canonical SMILES for 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21.

What is the InChIKey of 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide?

The InChIKey is ATCYWTVPBMJFBN-LBWJJRGQSA-N. The full InChI is InChI=1S/C51H57N7O7/c1-34(56-50(64)43(52)30-36-23-25-38(59)26-24-36)49(63)55-32-47(61)57-44(31-35-14-4-2-5-15-35)51(65)54-28-13-22-46(60)53-27-10-3-11-29-58-33-42(40-19-8-9-21-45(40)58)48(62)41-20-12-17-37-16-6-7-18-39(37)41/h2,4-9,12,14-21,23-26,33-34,43-44,59H,3,10-11,13,22,27-32,52H2,1H3,(H,53,60)(H,54,65)(H,55,63)(H,56,64)(H,57,61)/t34-,43+,44+/m1/s1.

What are the key properties of 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide?

4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide has a molecular weight of 880.06 g/mol, XLogP of 4.83, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentyl]butanamide is sourced from PubChem (CID 155563173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).