(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C44H76N6O11 — CID 21149058

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 21149058) has the molecular formula C44H76N6O11 and a molecular weight of 865.12 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 21149058
• Molecular Formula: C44H76N6O11
• Molecular Weight: 865.12 g/mol
• Exact Mass: 864.56
• IUPAC Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)CCCCCC(C)C
• InChI: InChI=1S/C44H76N6O11/c1-9-28(7)39(44(61)49-34(24-30-18-14-12-15-19-30)41(58)46-31(10-2)36(52)20-16-11-13-17-26(3)4)50-43(60)33(23-27(5)6)48-40(57)32(21-22-37(53)54)47-42(59)35(25-38(55)56)45-29(8)51/h26-28,30-35,39H,9-25H2,1-8H3,(H,45,51)(H,46,58)(H,47,59)(H,48,57)(H,49,61)(H,50,60)(H,53,54)(H,55,56)/t28?,31-,32+,33-,34-,35-,39-/m0/s1
• InChIKey: HVFHPQDUZVDSRZ-UMOATOQTSA-N
• XLogP: 3.90
• TPSA: 266.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.12
LogP ≤ 5	3.90
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 (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 21149058) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)CCCCCC(C)C.

What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HVFHPQDUZVDSRZ-UMOATOQTSA-N. The full InChI is InChI=1S/C44H76N6O11/c1-9-28(7)39(44(61)49-34(24-30-18-14-12-15-19-30)41(58)46-31(10-2)36(52)20-16-11-13-17-26(3)4)50-43(60)33(23-27(5)6)48-40(57)32(21-22-37(53)54)47-42(59)35(25-38(55)56)45-29(8)51/h26-28,30-35,39H,9-25H2,1-8H3,(H,45,51)(H,46,58)(H,47,59)(H,48,57)(H,49,61)(H,50,60)(H,53,54)(H,55,56)/t28?,31-,32+,33-,34-,35-,39-/m0/s1.

What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 865.12 g/mol, XLogP of 3.90, 30 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-10-methyl-4-oxoundecan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 21149058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).