(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide

C57H69N7O10 — CID 53364411

About (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide

(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide (PubChem CID 53364411) has the molecular formula C57H69N7O10 and a molecular weight of 1012.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide
• PubChem CID: 53364411
• Molecular Formula: C57H69N7O10
• Molecular Weight: 1012.22 g/mol
• Exact Mass: 1011.51
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide
• SMILES: C=CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)COCCOCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C57H69N7O10/c1-2-3-6-22-50(65)60-29-14-13-21-47(54(59)69)63-56(71)49(36-40-23-27-44(28-24-40)52(67)43-18-9-5-10-19-43)62-51(66)38-74-33-32-73-31-30-61-55(70)48(37-41-25-26-42-17-11-12-20-45(42)34-41)64-57(72)53(68)46(58)35-39-15-7-4-8-16-39/h2,4-5,7-12,15-20,23-28,34,46-49,53,68H,1,3,6,13-14,21-22,29-33,35-38,58H2,(H2,59,69)(H,60,65)(H,61,70)(H,62,66)(H,63,71)(H,64,72)/t46-,47+,48+,49+,53+/m1/s1
• InChIKey: USJZPNCXMBRGGM-VGMISYGZSA-N
• XLogP: 3.52
• TPSA: 270.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.22
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide (CID 53364411) is (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide is C=CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)COCCOCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide?

The InChIKey is USJZPNCXMBRGGM-VGMISYGZSA-N. The full InChI is InChI=1S/C57H69N7O10/c1-2-3-6-22-50(65)60-29-14-13-21-47(54(59)69)63-56(71)49(36-40-23-27-44(28-24-40)52(67)43-18-9-5-10-19-43)62-51(66)38-74-33-32-73-31-30-61-55(70)48(37-41-25-26-42-17-11-12-20-45(42)34-41)64-57(72)53(68)46(58)35-39-15-7-4-8-16-39/h2,4-5,7-12,15-20,23-28,34,46-49,53,68H,1,3,6,13-14,21-22,29-33,35-38,58H2,(H2,59,69)(H,60,65)(H,61,70)(H,62,66)(H,63,71)(H,64,72)/t46-,47+,48+,49+,53+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide?

(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide has a molecular weight of 1012.22 g/mol, XLogP of 3.52, 33 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethoxy]ethoxy]acetyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-6-(hex-5-enoylamino)hexanamide is sourced from PubChem (CID 53364411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).