tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate

C30H48N7O7P — CID 144855434

IUPACtert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate
SMILESCCOCc1nc(/C(N)=N/C)c(-c2ccccc2)n1CCCNC(=O)COCC(=O)NCC(C)OCPNC(=O)OC(C)(C)C
InChIInChI=1S/C30H48N7O7P/c1-7-41-17-23-35-26(28(31)32-6)27(22-12-9-8-10-13-22)37(23)15-11-14-33-24(38)18-42-19-25(39)34-16-21(2)43-20-45-36-29(40)44-30(3,4)5/h8-10,12-13,21,45H,7,11,14-20H2,1-6H3,(H2,31,32)(H,33,38)(H,34,39)(H,36,40)
InChIKeyJPSJZYQYWHSDIA-UHFFFAOYSA-N
MW649.73 g/mol
LogP2.54
Rot. Bonds19

About tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate

tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate (PubChem CID 144855434) has the molecular formula C30H48N7O7P and a molecular weight of 649.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate
PubChem CID144855434
Molecular FormulaC30H48N7O7P
Molecular Weight649.73 g/mol
Exact Mass649.34
IUPAC Nametert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate
SMILESCCOCc1nc(/C(N)=N/C)c(-c2ccccc2)n1CCCNC(=O)COCC(=O)NCC(C)OCPNC(=O)OC(C)(C)C
InChIInChI=1S/C30H48N7O7P/c1-7-41-17-23-35-26(28(31)32-6)27(22-12-9-8-10-13-22)37(23)15-11-14-33-24(38)18-42-19-25(39)34-16-21(2)43-20-45-36-29(40)44-30(3,4)5/h8-10,12-13,21,45H,7,11,14-20H2,1-6H3,(H2,31,32)(H,33,38)(H,34,39)(H,36,40)
InChIKeyJPSJZYQYWHSDIA-UHFFFAOYSA-N
XLogP2.54
TPSA180.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate
CID 10046489
tert-butyl N-[3-[[(4S)-4-amino-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxopentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591569
tert-butyl N-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 86668284
tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591548
N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-2-chloroacetamide
CID 172692306
methyl 2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)-5-phenylimidazole-4-carboxylate
CID 155461185
2-[4-[3-[2-[2-[2-[[2-[2-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-6-[4-(methylamino)butyl]heptanediamide
CID 159998325
2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90146194
tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 176656337
tert-butyl N-[4-[4-(ethoxymethyl)-8-methoxy-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-3-yl]butyl]carbamate
CID 170000518
tert-butyl N-[2-[4-azido-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]carbamate
CID 150738364
tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate
CID 168966274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate (CID 144855434) is tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate is CCOCc1nc(/C(N)=N/C)c(-c2ccccc2)n1CCCNC(=O)COCC(=O)NCC(C)OCPNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate?
The InChIKey is JPSJZYQYWHSDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N7O7P/c1-7-41-17-23-35-26(28(31)32-6)27(22-12-9-8-10-13-22)37(23)15-11-14-33-24(38)18-42-19-25(39)34-16-21(2)43-20-45-36-29(40)44-30(3,4)5/h8-10,12-13,21,45H,7,11,14-20H2,1-6H3,(H2,31,32)(H,33,38)(H,34,39)(H,36,40).
What are the key properties of tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate?
tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate has a molecular weight of 649.73 g/mol, XLogP of 2.54, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[2-[3-[2-(ethoxymethyl)-4-(N'-methylcarbamimidoyl)-5-phenylimidazol-1-yl]propylamino]-2-oxoethoxy]acetyl]amino]propan-2-yloxymethylphosphanyl]carbamate is sourced from PubChem (CID 144855434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).