[[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium

C24H36N2O7P+ — CID 70076228

IUPAC[[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium
SMILESCC(C)(C)C(=O)OCO[C@H](CCCc1ccccc1)[P+](=O)NC1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C24H35N2O7P/c1-24(2,3)23(30)33-17-32-21(14-9-12-18-10-5-4-6-11-18)34(31)25-19-13-7-8-15-26(22(19)29)16-20(27)28/h4-6,10-11,19,21H,7-9,12-17H2,1-3H3,(H-,25,27,28,31)/p+1/t19?,21-/m0/s1
InChIKeyQMPDXCPDGIRDRG-QWAKEFERSA-O
MW495.53 g/mol
LogP3.70
Rot. Bonds12

About [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium

[[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium (PubChem CID 70076228) has the molecular formula C24H36N2O7P+ and a molecular weight of 495.53 g/mol. Its IUPAC name is [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium.

Molecular Properties

Compound Name[[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium
PubChem CID70076228
Molecular FormulaC24H36N2O7P+
Molecular Weight495.53 g/mol
Exact Mass495.23
IUPAC Name[[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium
SMILESCC(C)(C)C(=O)OCO[C@H](CCCc1ccccc1)[P+](=O)NC1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C24H35N2O7P/c1-24(2,3)23(30)33-17-32-21(14-9-12-18-10-5-4-6-11-18)34(31)25-19-13-7-8-15-26(22(19)29)16-20(27)28/h4-6,10-11,19,21H,7-9,12-17H2,1-3H3,(H-,25,27,28,31)/p+1/t19?,21-/m0/s1
InChIKeyQMPDXCPDGIRDRG-QWAKEFERSA-O
XLogP3.70
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium with MolForge

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Related Compounds

2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742
2-[2-oxo-3-(2-phenylethylsulfonylamino)piperidin-1-yl]acetic acid
CID 10688512
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid
CID 54288376
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
CID 142092504
2-[(3S)-2-oxo-3-(1-phenylethylamino)piperidin-1-yl]acetic acid
CID 70269620
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[[2-oxo-1-(3-oxo-3-phenylmethoxypropyl)azepan-3-yl]amino]-4-phenylbutanoic acid
CID 54440962

Frequently Asked Questions

What is the IUPAC name of [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium?
The IUPAC name of [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium (CID 70076228) is [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium.
What is the SMILES notation for [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium?
The canonical SMILES for [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium is CC(C)(C)C(=O)OCO[C@H](CCCc1ccccc1)[P+](=O)NC1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium?
The InChIKey is QMPDXCPDGIRDRG-QWAKEFERSA-O. The full InChI is InChI=1S/C24H35N2O7P/c1-24(2,3)23(30)33-17-32-21(14-9-12-18-10-5-4-6-11-18)34(31)25-19-13-7-8-15-26(22(19)29)16-20(27)28/h4-6,10-11,19,21H,7-9,12-17H2,1-3H3,(H-,25,27,28,31)/p+1/t19?,21-/m0/s1.
What are the key properties of [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium?
[[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium has a molecular weight of 495.53 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium is sourced from PubChem (CID 70076228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).