(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C53H76N6O11 — CID 22298605

About (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22298605) has the molecular formula C53H76N6O11 and a molecular weight of 973.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22298605
• Molecular Formula: C53H76N6O11
• Molecular Weight: 973.22 g/mol
• Exact Mass: 972.56
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)NCCc1ccc(Oc2ccc(O)cc2)cc1
• InChI: InChI=1S/C53H76N6O11/c1-36(2)33-43(50(65)55-32-31-38-23-27-41(28-24-38)70-42-29-25-40(61)26-30-42)57-52(67)49(37(3)60)59-48(64)22-18-13-11-9-7-5-4-6-8-10-12-17-21-47(63)56-44(35-46(54)62)51(66)58-45(53(68)69)34-39-19-15-14-16-20-39/h14-16,19-20,23-30,36-37,43-45,49,60-61H,4-13,17-18,21-22,31-35H2,1-3H3,(H2,54,62)(H,55,65)(H,56,63)(H,57,67)(H,58,66)(H,59,64)(H,68,69)/t37-,43-,44-,45-,49-/m0/s1
• InChIKey: CIPSIUCVYRUWLT-XXOZPYMESA-N
• XLogP: 5.87
• TPSA: 275.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.22
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 22298605) is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)NCCc1ccc(Oc2ccc(O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is CIPSIUCVYRUWLT-XXOZPYMESA-N. The full InChI is InChI=1S/C53H76N6O11/c1-36(2)33-43(50(65)55-32-31-38-23-27-41(28-24-38)70-42-29-25-40(61)26-30-42)57-52(67)49(37(3)60)59-48(64)22-18-13-11-9-7-5-4-6-8-10-12-17-21-47(63)56-44(35-46(54)62)51(66)58-45(53(68)69)34-39-19-15-14-16-20-39/h14-16,19-20,23-30,36-37,43-45,49,60-61H,4-13,17-18,21-22,31-35H2,1-3H3,(H2,54,62)(H,55,65)(H,56,63)(H,57,67)(H,58,66)(H,59,64)(H,68,69)/t37-,43-,44-,45-,49-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 973.22 g/mol, XLogP of 5.87, 35 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-[4-(4-hydroxyphenoxy)phenyl]ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22298605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).