N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride

C34H39Cl2F2N5O4 — CID 142651522

IUPACN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC(C(=O)NCc2ccccc2)C(=O)N[C@H](C(=O)NCCOc2cc(F)cc(F)c2Cl)C2CCCCC2)cc1
InChIInChI=1S/C34H38ClF2N5O4.ClH/c35-29-27(37)18-25(36)19-28(29)46-16-15-40-34(45)30(23-9-5-2-6-10-23)42-33(44)26(17-21-11-13-24(14-12-21)31(38)39)32(43)41-20-22-7-3-1-4-8-22;/h1,3-4,7-8,11-14,18-19,23,26,30H,2,5-6,9-10,15-17,20H2,(H3,38,39)(H,40,45)(H,41,43)(H,42,44);1H/t26?,30-;/m0./s1
InChIKeyXUBWBRDRBXUNBE-LPZAVERSSA-N
MW690.62 g/mol
LogP5.06
Rot. Bonds14

About N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride

N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride (PubChem CID 142651522) has the molecular formula C34H39Cl2F2N5O4 and a molecular weight of 690.62 g/mol. Its IUPAC name is N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride
PubChem CID142651522
Molecular FormulaC34H39Cl2F2N5O4
Molecular Weight690.62 g/mol
Exact Mass689.23
IUPAC NameN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CC(C(=O)NCc2ccccc2)C(=O)N[C@H](C(=O)NCCOc2cc(F)cc(F)c2Cl)C2CCCCC2)cc1
InChIInChI=1S/C34H38ClF2N5O4.ClH/c35-29-27(37)18-25(36)19-28(29)46-16-15-40-34(45)30(23-9-5-2-6-10-23)42-33(44)26(17-21-11-13-24(14-12-21)31(38)39)32(43)41-20-22-7-3-1-4-8-22;/h1,3-4,7-8,11-14,18-19,23,26,30H,2,5-6,9-10,15-17,20H2,(H3,38,39)(H,40,45)(H,41,43)(H,42,44);1H/t26?,30-;/m0./s1
InChIKeyXUBWBRDRBXUNBE-LPZAVERSSA-N
XLogP5.06
TPSA146.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.62
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 70047027
2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide
CID 22460922
2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
CID 20739817
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide
CID 21338596
(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
CID 131724490
methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate
CID 70219530
3-(4-carbamimidoylphenyl)-N-[2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-(2-fluorophenyl)propanamide
CID 23509879
N-[(1S)-2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N'-benzyl-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]propanediamide
CID 173212142
2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[1-cyclohexyl-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]propanamide
CID 23509823
N-[(1S)-2-[4-aminobutylcarbamoyl(methyl)amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide
CID 70219547
(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide
CID 54117766
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride?
The IUPAC name of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride (CID 142651522) is N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride.
What is the SMILES notation for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride?
The canonical SMILES for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CC(C(=O)NCc2ccccc2)C(=O)N[C@H](C(=O)NCCOc2cc(F)cc(F)c2Cl)C2CCCCC2)cc1.
What is the InChIKey of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride?
The InChIKey is XUBWBRDRBXUNBE-LPZAVERSSA-N. The full InChI is InChI=1S/C34H38ClF2N5O4.ClH/c35-29-27(37)18-25(36)19-28(29)46-16-15-40-34(45)30(23-9-5-2-6-10-23)42-33(44)26(17-21-11-13-24(14-12-21)31(38)39)32(43)41-20-22-7-3-1-4-8-22;/h1,3-4,7-8,11-14,18-19,23,26,30H,2,5-6,9-10,15-17,20H2,(H3,38,39)(H,40,45)(H,41,43)(H,42,44);1H/t26?,30-;/m0./s1.
What are the key properties of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride?
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride has a molecular weight of 690.62 g/mol, XLogP of 5.06, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-2-[2-(2-chloro-3,5-difluorophenoxy)ethylamino]-1-cyclohexyl-2-oxoethyl]propanediamide;hydrochloride is sourced from PubChem (CID 142651522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).