ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C37H51N5O7 — CID 173277499

IUPACethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILES[H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC)C(C)C)cc2C)cc1
InChIInChI=1S/C37H51N5O7/c1-10-12-20-48-35(45)41-33(38)27-15-17-29(18-16-27)39-19-13-14-28-21-26(6)31(22-25(28)5)42(24(3)4)32(43)23-30(34(44)47-11-2)40-36(46)49-37(7,8)9/h15-18,21-22,24,30,39H,10-12,19-20,23H2,1-9H3,(H,40,46)(H2,38,41,45)
InChIKeyYQJCHUDXSWJJER-UHFFFAOYSA-N
MW677.84 g/mol
LogP6.21
Rot. Bonds13

About ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 173277499) has the molecular formula C37H51N5O7 and a molecular weight of 677.84 g/mol. Its IUPAC name is ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID173277499
Molecular FormulaC37H51N5O7
Molecular Weight677.84 g/mol
Exact Mass677.38
IUPAC Nameethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILES[H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC)C(C)C)cc2C)cc1
InChIInChI=1S/C37H51N5O7/c1-10-12-20-48-35(45)41-33(38)27-15-17-29(18-16-27)39-19-13-14-28-21-26(6)31(22-25(28)5)42(24(3)4)32(43)23-30(34(44)47-11-2)40-36(46)49-37(7,8)9/h15-18,21-22,24,30,39H,10-12,19-20,23H2,1-9H3,(H,40,46)(H2,38,41,45)
InChIKeyYQJCHUDXSWJJER-UHFFFAOYSA-N
XLogP6.21
TPSA159.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 56.21
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404889
butyl N-[4-[3-[3-methyl-4-(morpholine-4-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277542
methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
CID 18404838
butyl N-[4-[3-[4-(2-methylpyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidoyl]carbamate
CID 173277310
tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405031
ethyl 2-[[[3-methyl-4-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]prop-1-ynyl]phenyl]-propan-2-ylcarbamoyl]amino]acetate
CID 18405087
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
CID 18404858
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404962
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
CID 18404956
methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
CID 57135617
butyl N-[amino-[4-[3-[2-methyl-4-[methyl(phenyl)carbamoyl]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 57209394
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 173277499) is ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is [H]/N=C(\NC(=O)OCCCC)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CC(NC(=O)OC(C)(C)C)C(=O)OCC)C(C)C)cc2C)cc1.
What is the InChIKey of ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is YQJCHUDXSWJJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O7/c1-10-12-20-48-35(45)41-33(38)27-15-17-29(18-16-27)39-19-13-14-28-21-26(6)31(22-25(28)5)42(24(3)4)32(43)23-30(34(44)47-11-2)40-36(46)49-37(7,8)9/h15-18,21-22,24,30,39H,10-12,19-20,23H2,1-9H3,(H,40,46)(H2,38,41,45).
What are the key properties of ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 677.84 g/mol, XLogP of 6.21, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 173277499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).