(3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate

C32H46N2O7 — CID 144941460

About (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate

(3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate (PubChem CID 144941460) has the molecular formula C32H46N2O7 and a molecular weight of 570.73 g/mol. Its IUPAC name is (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate.

Molecular Properties

• Compound Name: (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate
• PubChem CID: 144941460
• Molecular Formula: C32H46N2O7
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.33
• IUPAC Name: (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate
• SMILES: CCC(C)(CC(C)(C)CO[N+](=O)[O-])OC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H46N2O7/c1-9-32(8,21-31(6,7)22-39-34(37)38)40-28(35)23(2)19-27(33-29(36)41-30(3,4)5)20-24-15-17-26(18-16-24)25-13-11-10-12-14-25/h10-18,23,27H,9,19-22H2,1-8H3,(H,33,36)/t23-,27+,32?/m1/s1
• InChIKey: JFUOWURTPZYQHT-ZBMYXVKESA-N
• XLogP: 7.15
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate?

The IUPAC name of (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate (CID 144941460) is (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate.

What is the SMILES notation for (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate?

The canonical SMILES for (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate is CCC(C)(CC(C)(C)CO[N+](=O)[O-])OC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate?

The InChIKey is JFUOWURTPZYQHT-ZBMYXVKESA-N. The full InChI is InChI=1S/C32H46N2O7/c1-9-32(8,21-31(6,7)22-39-34(37)38)40-28(35)23(2)19-27(33-29(36)41-30(3,4)5)20-24-15-17-26(18-16-24)25-13-11-10-12-14-25/h10-18,23,27H,9,19-22H2,1-8H3,(H,33,36)/t23-,27+,32?/m1/s1.

What are the key properties of (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate?

(3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate has a molecular weight of 570.73 g/mol, XLogP of 7.15, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5,5-trimethyl-6-nitrooxyhexan-3-yl) (2R,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 144941460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).