(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C58H96N14O16 — CID 157375663

About (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 157375663) has the molecular formula C58H96N14O16 and a molecular weight of 1245.49 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 157375663
• Molecular Formula: C58H96N14O16
• Molecular Weight: 1245.49 g/mol
• Exact Mass: 1244.71
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CCC=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O
• InChI: InChI=1S/C58H96N14O16/c1-41(73)72-33-20-24-47(72)58(86)66-46(37-42-21-19-30-60-42)57(85)65-45(27-28-51(76)77)56(84)64-44(23-16-18-32-71(38-52(78)79)39-53(80)81)55(83)63-43(54(59)82)22-15-17-29-61-50(75)40-88-36-35-87-34-31-62-49(74)26-14-12-10-8-6-4-2-3-5-7-9-11-13-25-48-67-69-70-68-48/h21,30,43-47H,2-20,22-29,31-40H2,1H3,(H2,59,82)(H,61,75)(H,62,74)(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,76,77)(H,78,79)(H,80,81)(H,67,68,69,70)/t43-,44-,45-,46-,47-/m0/s1
• InChIKey: NRQYXEDBKFNNSV-RGZYMCLJSA-N
• XLogP: 1.33
• TPSA: 438.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 52
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.49
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 157375663) is (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CCC=N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NRQYXEDBKFNNSV-RGZYMCLJSA-N. The full InChI is InChI=1S/C58H96N14O16/c1-41(73)72-33-20-24-47(72)58(86)66-46(37-42-21-19-30-60-42)57(85)65-45(27-28-51(76)77)56(84)64-44(23-16-18-32-71(38-52(78)79)39-53(80)81)55(83)63-43(54(59)82)22-15-17-29-61-50(75)40-88-36-35-87-34-31-62-49(74)26-14-12-10-8-6-4-2-3-5-7-9-11-13-25-48-67-69-70-68-48/h21,30,43-47H,2-20,22-29,31-40H2,1H3,(H2,59,82)(H,61,75)(H,62,74)(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,76,77)(H,78,79)(H,80,81)(H,67,68,69,70)/t43-,44-,45-,46-,47-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1245.49 g/mol, XLogP of 1.33, 52 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(3H-pyrrol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]hexan-2-yl]amino]-6-[bis(carboxymethyl)amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 157375663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).