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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid

C52H79N7O14 — CID 23520937

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]-5-phenylpyrrolidine-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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (PubChem CID 23520937) has the molecular formula C52H79N7O14 and a molecular weight of 1026.24 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]-5-phenylpyrrolidine-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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• PubChem CID: 23520937
• Molecular Formula: C52H79N7O14
• Molecular Weight: 1026.24 g/mol
• Exact Mass: 1025.57
• 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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
• SMILES: CCCC(NC(=O)C1CCC(c2ccccc2)N1C(=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/C52H79N7O14/c1-11-18-34(44(65)49(70)53-29-39(61)62)55-47(68)38-26-25-37(32-19-14-12-15-20-32)59(38)50(71)43(33-21-16-13-17-22-33)58-48(69)42(30(2)3)57-46(67)36(24-28-41(64)73-52(8,9)10)56-45(66)35(54-31(4)60)23-27-40(63)72-51(5,6)7/h12,14-15,19-20,30,33-38,42-43H,11,13,16-18,21-29H2,1-10H3,(H,53,70)(H,54,60)(H,55,68)(H,56,66)(H,57,67)(H,58,69)(H,61,62)
• InChIKey: ALDHGMIPMMETNJ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 301.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.24
LogP ≤ 5	3.21
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]-5-phenylpyrrolidine-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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid (CID 23520937) 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]-5-phenylpyrrolidine-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]-5-phenylpyrrolidine-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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is CCCC(NC(=O)C1CCC(c2ccccc2)N1C(=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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid?

The InChIKey is ALDHGMIPMMETNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H79N7O14/c1-11-18-34(44(65)49(70)53-29-39(61)62)55-47(68)38-26-25-37(32-19-14-12-15-20-32)59(38)50(71)43(33-21-16-13-17-22-33)58-48(69)42(30(2)3)57-46(67)36(24-28-41(64)73-52(8,9)10)56-45(66)35(54-31(4)60)23-27-40(63)72-51(5,6)7/h12,14-15,19-20,30,33-38,42-43H,11,13,16-18,21-29H2,1-10H3,(H,53,70)(H,54,60)(H,55,68)(H,56,66)(H,57,67)(H,58,69)(H,61,62).

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]-5-phenylpyrrolidine-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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid has a molecular weight of 1026.24 g/mol, XLogP of 3.21, 25 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]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid is sourced from PubChem (CID 23520937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).