N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide

C32H34N6O5S — CID 134304931

IUPACN-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide
SMILESN/C(=N\O)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C32H34N6O5S/c33-30(35-41)27-12-6-9-24(19-27)20-29(36-44(42,43)28-14-13-25-10-4-5-11-26(25)21-28)31(39)37-15-17-38(18-16-37)32(40)34-22-23-7-2-1-3-8-23/h1-14,19,21,29,36,41H,15-18,20,22H2,(H2,33,35)(H,34,40)
InChIKeyBWMLWRWPYZZNEQ-UHFFFAOYSA-N
MW614.73 g/mol
LogP2.88
Rot. Bonds9

About N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide

N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide (PubChem CID 134304931) has the molecular formula C32H34N6O5S and a molecular weight of 614.73 g/mol. Its IUPAC name is N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide
PubChem CID134304931
Molecular FormulaC32H34N6O5S
Molecular Weight614.73 g/mol
Exact Mass614.23
IUPAC NameN-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide
SMILESN/C(=N\O)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C32H34N6O5S/c33-30(35-41)27-12-6-9-24(19-27)20-29(36-44(42,43)28-14-13-25-10-4-5-11-26(25)21-28)31(39)37-15-17-38(18-16-37)32(40)34-22-23-7-2-1-3-8-23/h1-14,19,21,29,36,41H,15-18,20,22H2,(H2,33,35)(H,34,40)
InChIKeyBWMLWRWPYZZNEQ-UHFFFAOYSA-N
XLogP2.88
TPSA157.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
[(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate
CID 134304852
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
ethyl 4-[(2R)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 165360243
3-[[azepane-1-carbonyl-(naphthalen-2-ylsulfonylamino)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 90783131
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606
3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 4713371
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide (CID 134304931) is N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide is N/C(=N\O)c1cccc(CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1.
What is the InChIKey of N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide?
The InChIKey is BWMLWRWPYZZNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5S/c33-30(35-41)27-12-6-9-24(19-27)20-29(36-44(42,43)28-14-13-25-10-4-5-11-26(25)21-28)31(39)37-15-17-38(18-16-37)32(40)34-22-23-7-2-1-3-8-23/h1-14,19,21,29,36,41H,15-18,20,22H2,(H2,33,35)(H,34,40).
What are the key properties of N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide?
N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide has a molecular weight of 614.73 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 134304931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).