(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

C72H111N7O22 — CID 163282818

About (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (PubChem CID 163282818) has the molecular formula C72H111N7O22 and a molecular weight of 1426.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
• PubChem CID: 163282818
• Molecular Formula: C72H111N7O22
• Molecular Weight: 1426.71 g/mol
• Exact Mass: 1425.78
• IUPAC Name: (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
• SMILES: C[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C72H111N7O22/c1-57(76-65(83)27-20-38-79-67(85)31-32-68(79)86)70(88)78-60(71(89)90)25-18-19-35-73-63(81)33-39-92-43-47-96-51-54-99-50-46-95-42-37-75-64(82)34-40-93-44-48-97-52-53-98-49-45-94-41-36-74-62(80)30-29-61(72(91)101-56-59-23-14-11-15-24-59)77-66(84)26-16-8-6-4-2-3-5-7-9-17-28-69(87)100-55-58-21-12-10-13-22-58/h10-15,21-24,31-32,57,60-61H,2-9,16-20,25-30,33-56H2,1H3,(H,73,81)(H,74,80)(H,75,82)(H,76,83)(H,77,84)(H,78,88)(H,89,90)/t57-,60-,61-/m0/s1
• InChIKey: QFLMOCJWCVOCRC-PSJZASIMSA-N
• XLogP: 4.63
• TPSA: 375.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 65
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.71
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (CID 163282818) is (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is C[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?

The InChIKey is QFLMOCJWCVOCRC-PSJZASIMSA-N. The full InChI is InChI=1S/C72H111N7O22/c1-57(76-65(83)27-20-38-79-67(85)31-32-68(79)86)70(88)78-60(71(89)90)25-18-19-35-73-63(81)33-39-92-43-47-96-51-54-99-50-46-95-42-37-75-64(82)34-40-93-44-48-97-52-53-98-49-45-94-41-36-74-62(80)30-29-61(72(91)101-56-59-23-14-11-15-24-59)77-66(84)26-16-8-6-4-2-3-5-7-9-17-28-69(87)100-55-58-21-12-10-13-22-58/h10-15,21-24,31-32,57,60-61H,2-9,16-20,25-30,33-56H2,1H3,(H,73,81)(H,74,80)(H,75,82)(H,76,83)(H,77,84)(H,78,88)(H,89,90)/t57-,60-,61-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?

(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 1426.71 g/mol, XLogP of 4.63, 65 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(4S)-5-oxo-4-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]-5-phenylmethoxypentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 163282818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).