(2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C55H81N9O15 — CID 90231825

About (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 90231825) has the molecular formula C55H81N9O15 and a molecular weight of 1108.30 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 90231825
• Molecular Formula: C55H81N9O15
• Molecular Weight: 1108.30 g/mol
• Exact Mass: 1107.59
• IUPAC Name: (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CCC(=O)NCCOCCOCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)O
• InChI: InChI=1S/C55H81N9O15/c1-31(2)14-19-45(68)56-20-22-78-23-24-79-30-46(69)58-40(25-32(3)4)50(71)63-48(34(7)66)53(74)62-47(33(5)6)52(73)61-43(29-65)54(75)64-21-10-13-44(64)51(72)59-41(27-36-28-57-39-12-9-8-11-38(36)39)49(70)60-42(55(76)77)26-35-15-17-37(67)18-16-35/h8-9,11-12,15-18,28,31-34,40-44,47-48,57,65-67H,10,13-14,19-27,29-30H2,1-7H3,(H,56,68)(H,58,69)(H,59,72)(H,60,70)(H,61,73)(H,62,74)(H,63,71)(H,76,77)/t34?,40-,41?,42-,43-,44-,47-,48-/m0/s1
• InChIKey: VJRYMOXZTOWHBF-VELOVSCRSA-N
• XLogP: 0.30
• TPSA: 356.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.30
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 90231825) is (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CCC(=O)NCCOCCOCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is VJRYMOXZTOWHBF-VELOVSCRSA-N. The full InChI is InChI=1S/C55H81N9O15/c1-31(2)14-19-45(68)56-20-22-78-23-24-79-30-46(69)58-40(25-32(3)4)50(71)63-48(34(7)66)53(74)62-47(33(5)6)52(73)61-43(29-65)54(75)64-21-10-13-44(64)51(72)59-41(27-36-28-57-39-12-9-8-11-38(36)39)49(70)60-42(55(76)77)26-35-15-17-37(67)18-16-35/h8-9,11-12,15-18,28,31-34,40-44,47-48,57,65-67H,10,13-14,19-27,29-30H2,1-7H3,(H,56,68)(H,58,69)(H,59,72)(H,60,70)(H,61,73)(H,62,74)(H,63,71)(H,76,77)/t34?,40-,41?,42-,43-,44-,47-,48-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1108.30 g/mol, XLogP of 0.30, 33 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-[2-[2-(4-methylpentanoylamino)ethoxy]ethoxy]acetyl]amino]pentanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 90231825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).