N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride

C27H44ClN5O4S — CID 69431243

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)C(C)(C)NC(=O)[C@H](NS(=O)(=O)CC2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C27H43N5O4S.ClH/c1-27(2,26(34)30-17-19-13-15-22(16-14-19)24(28)29)31-25(33)23(21-11-7-4-8-12-21)32-37(35,36)18-20-9-5-3-6-10-20;/h13-16,20-21,23,32H,3-12,17-18H2,1-2H3,(H3,28,29)(H,30,34)(H,31,33);1H/t23-;/m1./s1
InChIKeyPPUQFBMNZDFJBH-GNAFDRTKSA-N
MW570.20 g/mol
LogP3.35
Rot. Bonds11

About N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride

N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride (PubChem CID 69431243) has the molecular formula C27H44ClN5O4S and a molecular weight of 570.20 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride
PubChem CID69431243
Molecular FormulaC27H44ClN5O4S
Molecular Weight570.20 g/mol
Exact Mass569.28
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)C(C)(C)NC(=O)[C@H](NS(=O)(=O)CC2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C27H43N5O4S.ClH/c1-27(2,26(34)30-17-19-13-15-22(16-14-19)24(28)29)31-25(33)23(21-11-7-4-8-12-21)32-37(35,36)18-20-9-5-3-6-10-20;/h13-16,20-21,23,32H,3-12,17-18H2,1-2H3,(H3,28,29)(H,30,34)(H,31,33);1H/t23-;/m1./s1
InChIKeyPPUQFBMNZDFJBH-GNAFDRTKSA-N
XLogP3.35
TPSA154.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.20
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide
CID 69427659
1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide
CID 69427499
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
2-(4-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(4-carbamimidoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
CID 20739817
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
CID 131724490
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride (CID 69431243) is N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)C(C)(C)NC(=O)[C@H](NS(=O)(=O)CC2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride?
The InChIKey is PPUQFBMNZDFJBH-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H43N5O4S.ClH/c1-27(2,26(34)30-17-19-13-15-22(16-14-19)24(28)29)31-25(33)23(21-11-7-4-8-12-21)32-37(35,36)18-20-9-5-3-6-10-20;/h13-16,20-21,23,32H,3-12,17-18H2,1-2H3,(H3,28,29)(H,30,34)(H,31,33);1H/t23-;/m1./s1.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride?
N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride has a molecular weight of 570.20 g/mol, XLogP of 3.35, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(cyclohexylmethylsulfonylamino)acetyl]amino]-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 69431243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).