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

C47H72N6O10 — CID 22298597

About (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-(3-hydroxyphenyl)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-(3-hydroxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22298597) has the molecular formula C47H72N6O10 and a molecular weight of 881.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-(3-hydroxyphenyl)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-(3-hydroxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22298597
• Molecular Formula: C47H72N6O10
• Molecular Weight: 881.13 g/mol
• Exact Mass: 880.53
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-(3-hydroxyphenyl)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)NCCc1cccc(O)c1
• InChI: InChI=1S/C47H72N6O10/c1-32(2)28-37(44(59)49-27-26-35-22-19-23-36(55)29-35)51-46(61)43(33(3)54)53-42(58)25-18-13-11-9-7-5-4-6-8-10-12-17-24-41(57)50-38(31-40(48)56)45(60)52-39(47(62)63)30-34-20-15-14-16-21-34/h14-16,19-23,29,32-33,37-39,43,54-55H,4-13,17-18,24-28,30-31H2,1-3H3,(H2,48,56)(H,49,59)(H,50,57)(H,51,61)(H,52,60)(H,53,58)(H,62,63)/t33-,37-,38-,39-,43-/m0/s1
• InChIKey: FDMXXQQBWCZJMY-BHWPQIPQSA-N
• XLogP: 4.08
• TPSA: 266.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.13
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 22298597) is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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)NCCc1cccc(O)c1.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-(3-hydroxyphenyl)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 FDMXXQQBWCZJMY-BHWPQIPQSA-N. The full InChI is InChI=1S/C47H72N6O10/c1-32(2)28-37(44(59)49-27-26-35-22-19-23-36(55)29-35)51-46(61)43(33(3)54)53-42(58)25-18-13-11-9-7-5-4-6-8-10-12-17-24-41(57)50-38(31-40(48)56)45(60)52-39(47(62)63)30-34-20-15-14-16-21-34/h14-16,19-23,29,32-33,37-39,43,54-55H,4-13,17-18,24-28,30-31H2,1-3H3,(H2,48,56)(H,49,59)(H,50,57)(H,51,61)(H,52,60)(H,53,58)(H,62,63)/t33-,37-,38-,39-,43-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-3-hydroxy-1-[[(2S)-1-[2-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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 881.13 g/mol, XLogP of 4.08, 33 rotatable bonds, 9 hydrogen bond donors, and 9 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-(3-hydroxyphenyl)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 22298597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).