2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C47H77N7O14 — CID 23520938

About 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 23520938) has the molecular formula C47H77N7O14 and a molecular weight of 964.17 g/mol. Its IUPAC name is 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• PubChem CID: 23520938
• Molecular Formula: C47H77N7O14
• Molecular Weight: 964.17 g/mol
• Exact Mass: 963.55
• IUPAC Name: 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• SMILES: CCCC(NC(=O)C1CCCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C47H77N7O14/c1-11-17-30(39(60)44(65)48-26-34(56)57)50-42(63)33-20-15-16-25-54(33)45(66)38(29-18-13-12-14-19-29)53-43(64)37(27(2)3)52-41(62)32(22-24-36(59)68-47(8,9)10)51-40(61)31(49-28(4)55)21-23-35(58)67-46(5,6)7/h27,29-33,37-38H,11-26H2,1-10H3,(H,48,65)(H,49,55)(H,50,63)(H,51,61)(H,52,62)(H,53,64)(H,56,57)
• InChIKey: FTZNNLAHNRMDNC-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 301.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.17
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 23520938) is 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)C1CCCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The InChIKey is FTZNNLAHNRMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77N7O14/c1-11-17-30(39(60)44(65)48-26-34(56)57)50-42(63)33-20-15-16-25-54(33)45(66)38(29-18-13-12-14-19-29)53-43(64)37(27(2)3)52-41(62)32(22-24-36(59)68-47(8,9)10)51-40(61)31(49-28(4)55)21-23-35(58)67-46(5,6)7/h27,29-33,37-38H,11-26H2,1-10H3,(H,48,65)(H,49,55)(H,50,63)(H,51,61)(H,52,62)(H,53,64)(H,56,57).

What are the key properties of 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 964.17 g/mol, XLogP of 1.86, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[1-[2-[[2-[[2-[[2-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-2-cyclohexylacetyl]piperidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 23520938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).