2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

C34H53N5O11 — CID 155235911

About 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 155235911) has the molecular formula C34H53N5O11 and a molecular weight of 707.82 g/mol. Its IUPAC name is 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 155235911
• Molecular Formula: C34H53N5O11
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.37
• IUPAC Name: 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
• SMILES: CC(C)(C)OC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H53N5O11/c1-33(2,3)49-27(42)18-15-22(35)28(43)37-25(20-21-12-8-7-9-13-21)29(44)36-19-11-10-14-24(31(47)50-34(4,5)6)39-32(48)38-23(30(45)46)16-17-26(40)41/h7-9,12-13,22-25H,10-11,14-20,35H2,1-6H3,(H,36,44)(H,37,43)(H,40,41)(H,45,46)(H2,38,39,48)
• InChIKey: QDKZDWPCCYHMDR-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 252.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	7
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 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (CID 155235911) is 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is CC(C)(C)OC(=O)CCC(N)C(=O)NC(Cc1ccccc1)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?

The InChIKey is QDKZDWPCCYHMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O11/c1-33(2,3)49-27(42)18-15-22(35)28(43)37-25(20-21-12-8-7-9-13-21)29(44)36-19-11-10-14-24(31(47)50-34(4,5)6)39-32(48)38-23(30(45)46)16-17-26(40)41/h7-9,12-13,22-25H,10-11,14-20,35H2,1-6H3,(H,36,44)(H,37,43)(H,40,41)(H,45,46)(H2,38,39,48).

What are the key properties of 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?

2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 707.82 g/mol, XLogP of 1.78, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155235911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).