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

C48H74N6O10 — CID 644336

About (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 644336) has the molecular formula C48H74N6O10 and a molecular weight of 895.15 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 644336
• Molecular Formula: C48H74N6O10
• Molecular Weight: 895.15 g/mol
• Exact Mass: 894.55
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: COc1ccc(CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)O)cc1
• InChI: InChI=1S/C48H74N6O10/c1-33(2)30-38(45(59)50-29-28-35-24-26-37(64-4)27-25-35)52-47(61)44(34(3)55)54-43(58)23-19-14-12-10-8-6-5-7-9-11-13-18-22-42(57)51-39(32-41(49)56)46(60)53-40(48(62)63)31-36-20-16-15-17-21-36/h15-17,20-21,24-27,33-34,38-40,44,55H,5-14,18-19,22-23,28-32H2,1-4H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40-,44-/m0/s1
• InChIKey: DYHQAZPHQXXFQD-USWBDHGESA-N
• XLogP: 4.38
• TPSA: 255.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.15
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	8
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)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 644336) is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is COc1ccc(CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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 DYHQAZPHQXXFQD-USWBDHGESA-N. The full InChI is InChI=1S/C48H74N6O10/c1-33(2)30-38(45(59)50-29-28-35-24-26-37(64-4)27-25-35)52-47(61)44(34(3)55)54-43(58)23-19-14-12-10-8-6-5-7-9-11-13-18-22-42(57)51-39(32-41(49)56)46(60)53-40(48(62)63)31-36-20-16-15-17-21-36/h15-17,20-21,24-27,33-34,38-40,44,55H,5-14,18-19,22-23,28-32H2,1-4H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40-,44-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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 895.15 g/mol, XLogP of 4.38, 34 rotatable bonds, 8 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)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)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 644336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).