propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

C52H77N5O10 — CID 135291170

About propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 135291170) has the molecular formula C52H77N5O10 and a molecular weight of 932.21 g/mol. Its IUPAC name is propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 135291170
• Molecular Formula: C52H77N5O10
• Molecular Weight: 932.21 g/mol
• Exact Mass: 931.57
• IUPAC Name: propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)OC(=O)C1CCCN(C(=O)C(Cc2cccc(O)c2)NC(=O)C(NC(=O)C(C)CC2CCN(C(=O)C(=O)C(C)(C)C(C)C)C(C(=O)OC(CCc3ccccc3)C(C)C)C2)C(C)C)N1
• InChI: InChI=1S/C52H77N5O10/c1-31(2)43(23-22-36-17-13-12-14-18-36)67-51(65)42-30-38(24-26-56(42)49(63)45(59)52(10,11)33(5)6)27-35(9)46(60)54-44(32(3)4)47(61)53-41(29-37-19-15-20-39(58)28-37)48(62)57-25-16-21-40(55-57)50(64)66-34(7)8/h12-15,17-20,28,31-35,38,40-44,55,58H,16,21-27,29-30H2,1-11H3,(H,53,61)(H,54,60)
• InChIKey: PAQNHDINFCOPQR-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 200.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.21
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 135291170) is propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)OC(=O)C1CCCN(C(=O)C(Cc2cccc(O)c2)NC(=O)C(NC(=O)C(C)CC2CCN(C(=O)C(=O)C(C)(C)C(C)C)C(C(=O)OC(CCc3ccccc3)C(C)C)C2)C(C)C)N1.

What is the InChIKey of propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is PAQNHDINFCOPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77N5O10/c1-31(2)43(23-22-36-17-13-12-14-18-36)67-51(65)42-30-38(24-26-56(42)49(63)45(59)52(10,11)33(5)6)27-35(9)46(60)54-44(32(3)4)47(61)53-41(29-37-19-15-20-39(58)28-37)48(62)57-25-16-21-40(55-57)50(64)66-34(7)8/h12-15,17-20,28,31-35,38,40-44,55,58H,16,21-27,29-30H2,1-11H3,(H,53,61)(H,54,60).

What are the key properties of propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 932.21 g/mol, XLogP of 6.09, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 135291170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).