ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C33H39N7O5 — CID 140642216

IUPACethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OC(CC)CCC)c1ccc(NCc2nc3ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc3[nH]2)cc1
InChIInChI=1S/C33H39N7O5/c1-4-9-25(5-2)45-33(43)39-31(34)22-11-14-24(15-12-22)36-21-28-37-26-16-13-23(20-27(26)38-28)32(42)40(19-17-30(41)44-6-3)29-10-7-8-18-35-29/h7-8,10-16,18,20,25,36H,4-6,9,17,19,21H2,1-3H3,(H,37,38)(H2,34,39,43)
InChIKeyBGQOZDAWTWOXPI-UHFFFAOYSA-N
MW613.72 g/mol
LogP5.80
Rot. Bonds14

About ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 140642216) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID140642216
Molecular FormulaC33H39N7O5
Molecular Weight613.72 g/mol
Exact Mass613.30
IUPAC Nameethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OC(CC)CCC)c1ccc(NCc2nc3ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc3[nH]2)cc1
InChIInChI=1S/C33H39N7O5/c1-4-9-25(5-2)45-33(43)39-31(34)22-11-14-24(15-12-22)36-21-28-37-26-16-13-23(20-27(26)38-28)32(42)40(19-17-30(41)44-6-3)29-10-7-8-18-35-29/h7-8,10-16,18,20,25,36H,4-6,9,17,19,21H2,1-3H3,(H,37,38)(H2,34,39,43)
InChIKeyBGQOZDAWTWOXPI-UHFFFAOYSA-N
XLogP5.80
TPSA162.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 140642212
methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
CID 173254197
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925
ethane;methoxyethane;2-[[4-(N'-methylcarbamimidoyl)anilino]methyl]-N-(3-oxopropyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 143158641
ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 175673449
ethyl 3-[[2-[(4-methanehydrazonoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 77174694
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride
CID 71258111
[(Z)-[amino-[4-[[6-[(3-methoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1H-benzimidazol-2-yl]methylamino]phenyl]methylidene]amino] 2-amino-4-(2-amino-3-sulfanylpropanoyl)oxy-3-methylbutanoate
CID 71565554
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 176534095

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 140642216) is ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)OC(CC)CCC)c1ccc(NCc2nc3ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc3[nH]2)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is BGQOZDAWTWOXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-4-9-25(5-2)45-33(43)39-31(34)22-11-14-24(15-12-22)36-21-28-37-26-16-13-23(20-27(26)38-28)32(42)40(19-17-30(41)44-6-3)29-10-7-8-18-35-29/h7-8,10-16,18,20,25,36H,4-6,9,17,19,21H2,1-3H3,(H,37,38)(H2,34,39,43).
What are the key properties of ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 613.72 g/mol, XLogP of 5.80, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 140642216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).