ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate

C32H43N7O5 — CID 173255595

IUPACethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
SMILES[H]/N=C(\NC(=O)OCCCC)c1ccc(C(N)c2nc3cc(C(C)(C(=O)N4CCCC4)N(C)C(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C32H43N7O5/c1-6-8-19-44-30(41)36-27(34)22-13-11-21(12-14-22)26(33)28-35-24-20-23(15-16-25(24)37(28)4)32(3,38(5)31(42)43-7-2)29(40)39-17-9-10-18-39/h11-16,20,26H,6-10,17-19,33H2,1-5H3,(H2,34,36,41)
InChIKeyWGQZJETWXBYUAE-UHFFFAOYSA-N
MW605.74 g/mol
LogP4.40
Rot. Bonds10

About ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate

ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate (PubChem CID 173255595) has the molecular formula C32H43N7O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
PubChem CID173255595
Molecular FormulaC32H43N7O5
Molecular Weight605.74 g/mol
Exact Mass605.33
IUPAC Nameethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
SMILES[H]/N=C(\NC(=O)OCCCC)c1ccc(C(N)c2nc3cc(C(C)(C(=O)N4CCCC4)N(C)C(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C32H43N7O5/c1-6-8-19-44-30(41)36-27(34)22-13-11-21(12-14-22)26(33)28-35-24-20-23(15-16-25(24)37(28)4)32(3,38(5)31(42)43-7-2)29(40)39-17-9-10-18-39/h11-16,20,26H,6-10,17-19,33H2,1-5H3,(H2,34,36,41)
InChIKeyWGQZJETWXBYUAE-UHFFFAOYSA-N
XLogP4.40
TPSA155.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
CID 173253241
2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
CID 21193965
[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid
CID 173239006
2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 172854906
ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
CID 21193839
ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate
CID 21194013
ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride
CID 70099761
ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-3-oxobutanoate
CID 21194006
ethyl 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-piperidin-1-ylpropyl]amino]-2-methylsulfonylacetate;hydrochloride
CID 21193976
2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid
CID 11958180
3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]-methylamino]-3-oxopropanoic acid;dihydrochloride
CID 21193908
pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
CID 140533079

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate (CID 173255595) is ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate is [H]/N=C(\NC(=O)OCCCC)c1ccc(C(N)c2nc3cc(C(C)(C(=O)N4CCCC4)N(C)C(=O)OCC)ccc3n2C)cc1.
What is the InChIKey of ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate?
The InChIKey is WGQZJETWXBYUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O5/c1-6-8-19-44-30(41)36-27(34)22-13-11-21(12-14-22)26(33)28-35-24-20-23(15-16-25(24)37(28)4)32(3,38(5)31(42)43-7-2)29(40)39-17-9-10-18-39/h11-16,20,26H,6-10,17-19,33H2,1-5H3,(H2,34,36,41).
What are the key properties of ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate?
ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate has a molecular weight of 605.74 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 173255595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).