[(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium

C23H30N3O5+ — CID 123726282

IUPAC[(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium
SMILESCOC(=O)c1ccc(CN[N+](=O)C(CCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25-20(15-12-17-8-6-5-7-9-17)26(29)24-16-18-10-13-19(14-11-18)21(27)30-4/h5-11,13-14,20H,12,15-16H2,1-4H3,(H-,24,25,28,29)/p+1
InChIKeyNGTHCBXGNLKTKD-UHFFFAOYSA-O
MW428.51 g/mol
LogP3.74
Rot. Bonds9

About [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium

[(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium (PubChem CID 123726282) has the molecular formula C23H30N3O5+ and a molecular weight of 428.51 g/mol. Its IUPAC name is [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium.

Molecular Properties

Compound Name[(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium
PubChem CID123726282
Molecular FormulaC23H30N3O5+
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name[(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium
SMILESCOC(=O)c1ccc(CN[N+](=O)C(CCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25-20(15-12-17-8-6-5-7-9-17)26(29)24-16-18-10-13-19(14-11-18)21(27)30-4/h5-11,13-14,20H,12,15-16H2,1-4H3,(H-,24,25,28,29)/p+1
InChIKeyNGTHCBXGNLKTKD-UHFFFAOYSA-O
XLogP3.74
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium with MolForge

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Related Compounds

methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate
CID 166872211
tert-butyl N-[1-(4-phenylbutan-2-ylamino)propan-2-yl]carbamate
CID 107247631
O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate
CID 142647876
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546

Frequently Asked Questions

What is the IUPAC name of [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium?
The IUPAC name of [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium (CID 123726282) is [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium.
What is the SMILES notation for [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium?
The canonical SMILES for [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium is COC(=O)c1ccc(CN[N+](=O)C(CCc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium?
The InChIKey is NGTHCBXGNLKTKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25-20(15-12-17-8-6-5-7-9-17)26(29)24-16-18-10-13-19(14-11-18)21(27)30-4/h5-11,13-14,20H,12,15-16H2,1-4H3,(H-,24,25,28,29)/p+1.
What are the key properties of [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium?
[(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium has a molecular weight of 428.51 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxycarbonylphenyl)methylamino]-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-oxoazanium is sourced from PubChem (CID 123726282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).