[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium

C30H49N2O8+ — CID 91076346

IUPAC[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium
SMILESCC(C)(C)OC(=O)C[N+](CC(=O)OC(C)(C)C)(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C30H49N2O8/c1-28(2,3)38-24(33)19-32(20-25(34)39-29(4,5)6,27(36)37-21-22-15-11-10-12-16-22)23(17-13-14-18-31)26(35)40-30(7,8)9/h10-12,15-16,23H,13-14,17-21,31H2,1-9H3/q+1/t23-/m0/s1
InChIKeyWHLPBJOTDPMRDQ-QHCPKHFHSA-N
MW565.73 g/mol
LogP4.66
Rot. Bonds12

About [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium

[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium (PubChem CID 91076346) has the molecular formula C30H49N2O8+ and a molecular weight of 565.73 g/mol. Its IUPAC name is [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium.

Molecular Properties

Compound Name[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium
PubChem CID91076346
Molecular FormulaC30H49N2O8+
Molecular Weight565.73 g/mol
Exact Mass565.35
IUPAC Name[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium
SMILESCC(C)(C)OC(=O)C[N+](CC(=O)OC(C)(C)C)(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C30H49N2O8/c1-28(2,3)38-24(33)19-32(20-25(34)39-29(4,5)6,27(36)37-21-22-15-11-10-12-16-22)23(17-13-14-18-31)26(35)40-30(7,8)9/h10-12,15-16,23H,13-14,17-21,31H2,1-9H3/q+1/t23-/m0/s1
InChIKeyWHLPBJOTDPMRDQ-QHCPKHFHSA-N
XLogP4.66
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.73
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium?
The IUPAC name of [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium (CID 91076346) is [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium.
What is the SMILES notation for [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium?
The canonical SMILES for [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium is CC(C)(C)OC(=O)C[N+](CC(=O)OC(C)(C)C)(C(=O)OCc1ccccc1)[C@@H](CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium?
The InChIKey is WHLPBJOTDPMRDQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H49N2O8/c1-28(2,3)38-24(33)19-32(20-25(34)39-29(4,5)6,27(36)37-21-22-15-11-10-12-16-22)23(17-13-14-18-31)26(35)40-30(7,8)9/h10-12,15-16,23H,13-14,17-21,31H2,1-9H3/q+1/t23-/m0/s1.
What are the key properties of [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium?
[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium has a molecular weight of 565.73 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium is sourced from PubChem (CID 91076346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).